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SIAL-ZINC04556826

 MMsINC code: MMs03922786
Type: Neutral
Formula: C22H32O3
SMILES:   OC1C2C(C3CCC(C(=O)C)C3(C1)C)CC(C1=CC(=O)CCC12C)C
InChI:   InChI=1/C22H32O3/c1-12-9-15-17-6-5-16(13(2)23)22(17,4)11-19(25)20(15)21(3)8-7-14(24)10-18(12)21/h10,12,15-17,19-20,25H,5-9,11H2,1-4H3/t12-,15-,16+,17-,19-,20+,21-,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=160.496 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.495 g/mol  logS: -4.55926  SlogP: 3.9403  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.115468  Sterimol/B1: 2.45025  Sterimol/B2: 3.44561  Sterimol/B3: 3.77517
  Sterimol/B4: 7.39297  Sterimol/L: 15.3763 
 
 Surface and Volume Properties
  Accessible surface: 534.932  Positive charged surface: 367.448  Negative charged surface: 167.483  Volume: 346.875
  Hydrophobic surface: 401.397  Hydrophilic surface: 133.535
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 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.