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NCID-ZINC05607831

 MMsINC code: MMs02480152
Type: Neutral
Formula: C22H32O4
SMILES:   OC1CC2=CCC3C4CC(C(O)=O)C(C(=O)C)C4(CCC3C2(CC1)C)C
InChI:   InChI=1/C22H32O4/c1-12(23)19-16(20(25)26)11-18-15-5-4-13-10-14(24)6-8-21(13,2)17(15)7-9-22(18,19)3/h4,14-19,24H,5-11H2,1-3H3,(H,25,26)/t14-,15-,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)=128.177 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.494 g/mol  logS: -4.40536  SlogP: 3.826  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132618  Sterimol/B1: 2.25336  Sterimol/B2: 3.38793  Sterimol/B3: 4.57386
  Sterimol/B4: 7.63016  Sterimol/L: 14.3785 
 
 Surface and Volume Properties
  Accessible surface: 559.042  Positive charged surface: 387.392  Negative charged surface: 171.65  Volume: 356.5
  Hydrophobic surface: 367.398  Hydrophilic surface: 191.644
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs02480153
NCID-ZINC05607831