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SIAL-ZINC04533134

 MMsINC code: MMs03918567
Type: Neutral
Formula: C23H32O2
SMILES:   OC1CC2(CCC3c4c(CC3(C)C2(CC1)C)c(C)c(cc4)C(=O)C)C
InChI:   InChI=1/C23H32O2/c1-14-17(15(2)24)6-7-18-19(14)13-22(4)20(18)9-10-21(3)12-16(25)8-11-23(21,22)5/h6-7,16,20,25H,8-13H2,1-5H3/t16-,20-,21-,22+,23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=178.405 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.507 g/mol  logS: -7.02387  SlogP: 5.19479  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145533  Sterimol/B1: 1.969  Sterimol/B2: 4.13872  Sterimol/B3: 4.63594
  Sterimol/B4: 7.05284  Sterimol/L: 16.2835 
 
 Surface and Volume Properties
  Accessible surface: 549.471  Positive charged surface: 373.24  Negative charged surface: 176.231  Volume: 353.125
  Hydrophobic surface: 432.47  Hydrophilic surface: 117.001
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.