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


NCID-ZINC03947549

 MMsINC code: MMs02382011
Type: Neutral
Formula: C20H30O2
SMILES:   OC(=O)C1(C2CCC=3C(CCC(C=3)(C=C)C)C2(CCC1)C)C
InChI:   InChI=1/C20H30O2/c1-5-18(2)12-9-15-14(13-18)7-8-16-19(15,3)10-6-11-20(16,4)17(21)22/h5,13,15-16H,1,6-12H2,2-4H3,(H,21,22)/t15-,16+,18-,19+,20+/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)=97.8886 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.458 g/mol  logS: -6.23934  SlogP: 5.2062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140816  Sterimol/B1: 2.30455  Sterimol/B2: 4.15657  Sterimol/B3: 4.91256
  Sterimol/B4: 5.0449  Sterimol/L: 15.329 
 
 Surface and Volume Properties
  Accessible surface: 508.773  Positive charged surface: 352.619  Negative charged surface: 156.155  Volume: 319
  Hydrophobic surface: 351.08  Hydrophilic surface: 157.693
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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


MMs02382012
NCID-ZINC03947549