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NCID-ZINC01713330

 MMsINC code: MMs02339858
Type: Neutral
Formula: C12H16O2
SMILES:   O=C1C2C(C3C2CCCC3=O)CCC1
InChI:   InChI=1/C12H16O2/c13-9-5-1-3-7-11(9)8-4-2-6-10(14)12(7)8/h7-8,11-12H,1-6H2/t7-,8-,11+,12+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.9758 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.258 g/mol  logS: -1.5632  SlogP: 1.9708  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.162291  Sterimol/B1: 2.95913  Sterimol/B2: 3.38165  Sterimol/B3: 3.82608
  Sterimol/B4: 4.52466  Sterimol/L: 10.7656 
 
 Surface and Volume Properties
  Accessible surface: 374.638  Positive charged surface: 214.58  Negative charged surface: 113.428  Volume: 190.5
  Hydrophobic surface: 296.104  Hydrophilic surface: 78.534
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.