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NCID-ZINC04758239

 MMsINC code: MMs02400551
Type: Neutral
Formula: C21H32O2
SMILES:   OC1(CCC2C3C(CCC12C)C1(C(CC(=O)C=C1)CC3)C)CC
InChI:   InChI=1/C21H32O2/c1-4-21(23)12-9-18-16-6-5-14-13-15(22)7-10-19(14,2)17(16)8-11-20(18,21)3/h7,10,14,16-18,23H,4-6,8-9,11-13H2,1-3H3/t14-,16-,17+,18+,19-,20-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=178.276 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.485 g/mol  logS: -5.17787  SlogP: 4.5153  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.29712  Sterimol/B1: 2.50441  Sterimol/B2: 3.20986  Sterimol/B3: 5.12134
  Sterimol/B4: 7.03869  Sterimol/L: 12.1968 
 
 Surface and Volume Properties
  Accessible surface: 517.45  Positive charged surface: 356.653  Negative charged surface: 160.798  Volume: 330.5
  Hydrophobic surface: 390.065  Hydrophilic surface: 127.385
 
 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.