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NCID-ZINC04403834

 MMsINC code: MMs02384920
Type: Neutral
Formula: C20H30O3
SMILES:   OC1CC2C(CCCC2(c2c1cc(cc2)C(O)(C)C)C)(CO)C
InChI:   InChI=1/C20H30O3/c1-18(2,23)13-6-7-15-14(10-13)16(22)11-17-19(3,12-21)8-5-9-20(15,17)4/h6-7,10,16-17,21-23H,5,8-9,11-12H2,1-4H3/t16-,17-,19+,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=160.621 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.457 g/mol  logS: -4.20315  SlogP: 3.8145  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111252  Sterimol/B1: 2.3811  Sterimol/B2: 3.17618  Sterimol/B3: 5.23367
  Sterimol/B4: 5.63139  Sterimol/L: 15.2902 
 
 Surface and Volume Properties
  Accessible surface: 534.943  Positive charged surface: 373.684  Negative charged surface: 161.259  Volume: 323.75
  Hydrophobic surface: 350.316  Hydrophilic surface: 184.627
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.