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OAKWOOD-ZINC04243780

 MMsINC code: MMs02549086
Type: Neutral
Formula: C12H10N2O4
SMILES:   O1c2cc(ccc2OC1)-c1[nH]nc(c1)C(OC)=O
InChI:   InChI=1/C12H10N2O4/c1-16-12(15)9-5-8(13-14-9)7-2-3-10-11(4-7)18-6-17-10/h2-5H,6H2,1H3,(H,13,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.6773 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.222 g/mol  logS: -2.70585  SlogP: 1.592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00794873  Sterimol/B1: 2.35631  Sterimol/B2: 2.69357  Sterimol/B3: 3.5525
  Sterimol/B4: 4.38312  Sterimol/L: 16.5185 
 
 Surface and Volume Properties
  Accessible surface: 453.402  Positive charged surface: 292.17  Negative charged surface: 161.231  Volume: 214.125
  Hydrophobic surface: 282.853  Hydrophilic surface: 170.549
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.