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PUBCHEM-ZINC06036228

 MMsINC code: MMs03506038
Type: Neutral
Formula: C23H32O3
SMILES:   Oc1cc2CCC3C4CCC(C(CCC(O)=O)C)C4(CCC3c2cc1)C
InChI:   InChI=1/C23H32O3/c1-14(3-10-22(25)26)20-8-9-21-19-6-4-15-13-16(24)5-7-17(15)18(19)11-12-23(20,21)2/h5,7,13-14,18-21,24H,3-4,6,8-12H2,1-2H3,(H,25,26)/t14-,18-,19-,20-,21+,23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.676 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.506 g/mol  logS: -7.80138  SlogP: 5.36537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0615944  Sterimol/B1: 2.37236  Sterimol/B2: 3.46255  Sterimol/B3: 3.52908
  Sterimol/B4: 6.60738  Sterimol/L: 19.4911 
 
 Surface and Volume Properties
  Accessible surface: 595.274  Positive charged surface: 407.308  Negative charged surface: 187.966  Volume: 363.375
  Hydrophobic surface: 418.379  Hydrophilic surface: 176.895
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03506039
PUBCHEM-ZINC06036228