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SIAL-ZINC01320244

 MMsINC code: MMs03913780
Type: Neutral
Formula: C22H34O4
SMILES:   OC1CCC2(C3C(C4CCC(C(OCC)=O)C4(CC3)C)CCC2=C1)CO
InChI:   InChI=1/C22H34O4/c1-3-26-20(25)19-7-6-17-16-5-4-14-12-15(24)8-11-22(14,13-23)18(16)9-10-21(17,19)2/h12,15-19,23-24H,3-11,13H2,1-2H3/t15-,16-,17-,18+,19+,21+,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.869 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.51 g/mol  logS: -4.72813  SlogP: 3.4618  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.168248  Sterimol/B1: 2.24719  Sterimol/B2: 4.14608  Sterimol/B3: 4.30006
  Sterimol/B4: 7.57708  Sterimol/L: 15.3841 
 
 Surface and Volume Properties
  Accessible surface: 589.262  Positive charged surface: 449.298  Negative charged surface: 139.965  Volume: 363.625
  Hydrophobic surface: 428.09  Hydrophilic surface: 161.172
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 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.