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PUBCHEM-ZINC06823962

 MMsINC code: MMs03868460
Type: Neutral
Formula: C18H28O3
SMILES:   O1CC2(C(CC1=O)CCC1C3CCC(O)C3(CCC12)C)C
InChI:   InChI=1/C18H28O3/c1-17-8-7-14-12(13(17)5-6-15(17)19)4-3-11-9-16(20)21-10-18(11,14)2/h11-15,19H,3-10H2,1-2H3/t11-,12+,13-,14-,15-,17+,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.028 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.419 g/mol  logS: -3.59939  SlogP: 3.153  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.292658  Sterimol/B1: 2.70569  Sterimol/B2: 3.51639  Sterimol/B3: 5.0012
  Sterimol/B4: 5.33126  Sterimol/L: 12.6878 
 
 Surface and Volume Properties
  Accessible surface: 463.641  Positive charged surface: 342.473  Negative charged surface: 121.168  Volume: 292.5
  Hydrophobic surface: 333.362  Hydrophilic surface: 130.279
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.