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KEYORGANICS-ZINC04050697

 MMsINC code: MMs02118970
Type: Neutral
Formula: C16H13NO3
SMILES:   o1nc2c(cc(cc2)C(=O)C)c1-c1ccc(OC)cc1
InChI:   InChI=1/C16H13NO3/c1-10(18)12-5-8-15-14(9-12)16(20-17-15)11-3-6-13(19-2)7-4-11/h3-9H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.434 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.284 g/mol  logS: -4.63574  SlogP: 3.706  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0334919  Sterimol/B1: 2.58718  Sterimol/B2: 2.61073  Sterimol/B3: 3.59027
  Sterimol/B4: 6.94371  Sterimol/L: 15.585 
 
 Surface and Volume Properties
  Accessible surface: 493.799  Positive charged surface: 283.956  Negative charged surface: 205.257  Volume: 252.875
  Hydrophobic surface: 402.614  Hydrophilic surface: 91.185
 
 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.