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IBS-ZINC02136507

 MMsINC code: MMs01793978
Type: Neutral
Formula: C20H32O3
SMILES:   OC1CC2(C(CC(=O)C=C2C)C(CCC(O)(C=C)C)(C)C1C)C
InChI:   InChI=1/C20H32O3/c1-7-18(4,23)8-9-19(5)14(3)16(22)12-20(6)13(2)10-15(21)11-17(19)20/h7,10,14,16-17,22-23H,1,8-9,11-12H2,2-6H3/t14-,16+,17-,18+,19+,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.156 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.473 g/mol  logS: -3.3045  SlogP: 3.6522  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.27384  Sterimol/B1: 2.04061  Sterimol/B2: 3.72983  Sterimol/B3: 4.55556
  Sterimol/B4: 8.44904  Sterimol/L: 12.5471 
 
 Surface and Volume Properties
  Accessible surface: 544.033  Positive charged surface: 335.102  Negative charged surface: 208.931  Volume: 335.625
  Hydrophobic surface: 329.574  Hydrophilic surface: 214.459
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.