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NCID-ZINC04982939

 MMsINC code: MMs02423479
Type: Neutral
Formula: C22H32O3
SMILES:   O(C(=O)C)C1CCC2C3C(CCC12C)C1(C(CC3C)=CC(=O)CC1)C
InChI:   InChI=1/C22H32O3/c1-13-11-15-12-16(24)7-9-21(15,3)18-8-10-22(4)17(20(13)18)5-6-19(22)25-14(2)23/h12-13,17-20H,5-11H2,1-4H3/t13-,17+,18+,19+,20+,21+,22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.721 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.495 g/mol  logS: -5.59736  SlogP: 4.696  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.270656  Sterimol/B1: 2.24102  Sterimol/B2: 4.08482  Sterimol/B3: 4.20268
  Sterimol/B4: 9.0386  Sterimol/L: 13.2732 
 
 Surface and Volume Properties
  Accessible surface: 532.115  Positive charged surface: 352.754  Negative charged surface: 179.362  Volume: 351.625
  Hydrophobic surface: 411.458  Hydrophilic surface: 120.657
 
 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.