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PUBCHEM-ZINC05459356

 MMsINC code: MMs03276049
Type: Neutral
Formula: C22H32O3
SMILES:   O(C(=O)CC)C1CCC2C3C(CCC12C)C1(C(CC(=O)C=C1)CC3)C
InChI:   InChI=1/C22H32O3/c1-4-20(24)25-19-8-7-17-16-6-5-14-13-15(23)9-11-21(14,2)18(16)10-12-22(17,19)3/h9,11,14,16-19H,4-8,10,12-13H2,1-3H3/t14-,16+,17+,18+,19+,21-,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.422 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.495 g/mol  logS: -5.46873  SlogP: 4.696  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.309712  Sterimol/B1: 2.48901  Sterimol/B2: 3.54952  Sterimol/B3: 4.58565
  Sterimol/B4: 9.10567  Sterimol/L: 11.4681 
 
 Surface and Volume Properties
  Accessible surface: 547.536  Positive charged surface: 379.189  Negative charged surface: 168.347  Volume: 352.75
  Hydrophobic surface: 420.275  Hydrophilic surface: 127.261
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.