logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


NCID-ZINC05855884

 MMsINC code: MMs02508736
Type: Neutral
Formula: C30H48O3
SMILES:   OC1CCC2(C(CCC3=C2CCC2(C4CC(CCC4(CCC23C)C)(C(O)=O)C)C)C1(C)C)
C
InChI:   InChI=1/C30H48O3/c1-25(2)21-9-8-20-19(28(21,5)12-11-23(25)31)10-13-30(7)22-18-27(4,24(32)33)15-14-26(22,3)16-17-29(20,30)6/h21-23,31H,8-18H2,1-7H3,(H,32,33)/t21-,22-,23-,26+,27+,28+,29+,30-/m0/s1

Download   format file 
Drug Similarity  |  Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=217.771 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 456.711 g/mol  logS: -8.43693  SlogP: 7.3777  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103555  Sterimol/B1: 2.99907  Sterimol/B2: 4.18351  Sterimol/B3: 4.84178
  Sterimol/B4: 5.38998  Sterimol/L: 17.1879 
 
 Surface and Volume Properties
  Accessible surface: 654.794  Positive charged surface: 472.384  Negative charged surface: 182.41  Volume: 471.875
  Hydrophobic surface: 447.992  Hydrophilic surface: 206.802
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs02508737
NCID-ZINC05855884