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PUBCHEM-ZINC04759971

 MMsINC code: MMs03166878
Type: Neutral
Formula: C20H28O3
SMILES:   OC1CC2CC3(C(C4C(C=C3)=C(C)C(=O)CC4)CC2CC1O)C
InChI:   InChI=1/C20H28O3/c1-11-14-5-6-20(2)10-13-9-19(23)18(22)8-12(13)7-16(20)15(14)3-4-17(11)21/h5-6,12-13,15-16,18-19,22-23H,3-4,7-10H2,1-2H3/t12-,13-,15+,16+,18+,19-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.431 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.441 g/mol  logS: -3.86554  SlogP: 3.0161  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.159228  Sterimol/B1: 3.25027  Sterimol/B2: 4.24206  Sterimol/B3: 4.53623
  Sterimol/B4: 5.54562  Sterimol/L: 13.9161 
 
 Surface and Volume Properties
  Accessible surface: 513.609  Positive charged surface: 373.465  Negative charged surface: 140.143  Volume: 316.375
  Hydrophobic surface: 373.456  Hydrophilic surface: 140.153
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.