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CHEMBRIDGE-ZINC04978858

 MMsINC code: MMs00817569
Type: Tautomer
Formula: C13H16O2
SMILES:   O=C(\C=C(/O)\C)c1ccc(cc1)C(C)C
InChI:   InChI=1/C13H16O2/c1-9(2)11-4-6-12(7-5-11)13(15)8-10(3)14/h4-9,14H,1-3H3/b10-8-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.3095 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.269 g/mol  logS: -3.38141  SlogP: 3.4545  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0499699  Sterimol/B1: 2.37416  Sterimol/B2: 3.00325  Sterimol/B3: 4.87507
  Sterimol/B4: 4.93146  Sterimol/L: 13.9133 
 
 Surface and Volume Properties
  Accessible surface: 445.816  Positive charged surface: 267.422  Negative charged surface: 178.393  Volume: 217.25
  Hydrophobic surface: 334.024  Hydrophilic surface: 111.792
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Parent related molecule:


MMs00817566
CHEMBRIDGE-ZINC04978858