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KEYORGANICS-ZINC00167535

 MMsINC code: MMs02092774
Type: Neutral
Formula: C10H9NO3
SMILES:   o1nc(c2c1cccc2)CC(OC)=O
InChI:   InChI=1/C10H9NO3/c1-13-10(12)6-8-7-4-2-3-5-9(7)14-11-8/h2-5H,6H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.7072 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 191.186 g/mol  logS: -2.47403  SlogP: 1.54327  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0870504  Sterimol/B1: 2.21327  Sterimol/B2: 3.42675  Sterimol/B3: 4.00971
  Sterimol/B4: 4.93964  Sterimol/L: 12.8416 
 
 Surface and Volume Properties
  Accessible surface: 390.056  Positive charged surface: 239.822  Negative charged surface: 146.767  Volume: 177.375
  Hydrophobic surface: 325.405  Hydrophilic surface: 64.651
 
 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.