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NIH-ZINC04096634

 MMsINC code: MMs02531018
Type: Neutral
Formula: C21H32O3
SMILES:   OC1(CCC2C3C(CCC12C)C1(C(CC(O)CC1)=CC3)C)C(=O)C
InChI:   InChI=1/C21H32O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h4,15-18,23-24H,5-12H2,1-3H3/t15-,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)=132.294 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.484 g/mol  logS: -3.95544  SlogP: 3.6302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103359  Sterimol/B1: 2.03683  Sterimol/B2: 3.21524  Sterimol/B3: 3.77116
  Sterimol/B4: 6.48409  Sterimol/L: 15.7028 
 
 Surface and Volume Properties
  Accessible surface: 531.682  Positive charged surface: 375.795  Negative charged surface: 155.886  Volume: 338.5
  Hydrophobic surface: 387.641  Hydrophilic surface: 144.041
 
 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.