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CHEMDIV-ZINC06724404

 MMsINC code: MMs01001871
Type: Neutral
Formula: C13H11NO4
SMILES:   O1Cc2c(onc2C(OCC)=O)-c2c1cccc2
InChI:   InChI=1/C13H11NO4/c1-2-16-13(15)11-9-7-17-10-6-4-3-5-8(10)12(9)18-14-11/h3-6H,2,7H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.085 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.234 g/mol  logS: -3.46105  SlogP: 2.6771  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.011951  Sterimol/B1: 2.43024  Sterimol/B2: 2.75094  Sterimol/B3: 3.41289
  Sterimol/B4: 4.44579  Sterimol/L: 16.0938 
 
 Surface and Volume Properties
  Accessible surface: 456.061  Positive charged surface: 282.244  Negative charged surface: 173.816  Volume: 220.125
  Hydrophobic surface: 339.063  Hydrophilic surface: 116.998
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.