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PUBCHEM-ZINC06932873

 MMsINC code: MMs03906284
Type: Neutral
Formula: C20H30O3
SMILES:   OC1CCC2C3C(C(O)C(C)C12C)C1(C(=CC(=O)CC1)CC3)C
InChI:   InChI=1/C20H30O3/c1-11-18(23)17-14(15-6-7-16(22)20(11,15)3)5-4-12-10-13(21)8-9-19(12,17)2/h10-11,14-18,22-23H,4-9H2,1-3H3/t11-,14-,15+,16+,17-,18+,19+,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.48 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.457 g/mol  logS: -3.00773  SlogP: 3.096  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.191396  Sterimol/B1: 2.44416  Sterimol/B2: 3.82908  Sterimol/B3: 3.92758
  Sterimol/B4: 7.12151  Sterimol/L: 14.4235 
 
 Surface and Volume Properties
  Accessible surface: 500.348  Positive charged surface: 360.562  Negative charged surface: 139.785  Volume: 320.125
  Hydrophobic surface: 359.24  Hydrophilic surface: 141.108
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 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.