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CHEMDIV-ZINC06719008

 MMsINC code: MMs00999248
Type: Neutral
Formula: C12H9NO3
SMILES:   O1c2c(ccc3onc(c23)C)C(=CC1=O)C
InChI:   InChI=1/C12H9NO3/c1-6-5-10(14)15-12-8(6)3-4-9-11(12)7(2)13-16-9/h3-5H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.5564 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.208 g/mol  logS: -3.90782  SlogP: 2.45852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0189769  Sterimol/B1: 2.37695  Sterimol/B2: 2.516  Sterimol/B3: 4.91664
  Sterimol/B4: 5.50535  Sterimol/L: 11.7298 
 
 Surface and Volume Properties
  Accessible surface: 393.216  Positive charged surface: 203.075  Negative charged surface: 184.03  Volume: 194.375
  Hydrophobic surface: 310.315  Hydrophilic surface: 82.901
 
 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.