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


PUBCHEM-ZINC04096711

 MMsINC code: MMs03090046
Type: Neutral
Formula: C27H44O
SMILES:   OC1CC2CC=C3C4CCC(C(CCC=C(C)C)C)C4(CCC3C2(CC1)C)C
InChI:   InChI=1/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h7,10,19-21,23-25,28H,6,8-9,11-17H2,1-5H3/t19-,20+,21+,23-,24+,25-,26+,27-/m1/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)=166.029 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.648 g/mol  logS: -9.30126  SlogP: 7.3088  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0451631  Sterimol/B1: 2.72839  Sterimol/B2: 3.01306  Sterimol/B3: 4.19988
  Sterimol/B4: 6.56798  Sterimol/L: 20.9524 
 
 Surface and Volume Properties
  Accessible surface: 664.11  Positive charged surface: 491.469  Negative charged surface: 172.641  Volume: 426.625
  Hydrophobic surface: 546.28  Hydrophilic surface: 117.83
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.