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CHEMBRIDGE-ZINC00176904

 MMsINC code: MMs00593146
Type: Neutral
Formula: C14H12N2O5
SMILES:   o1cccc1C(=O)NNC(=O)c1ccc(OC(=O)C)cc1
InChI:   InChI=1/C14H12N2O5/c1-9(17)21-11-6-4-10(5-7-11)13(18)15-16-14(19)12-3-2-8-20-12/h2-8H,1H3,(H,15,18)(H,16,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.642 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.259 g/mol  logS: -3.68849  SlogP: 1.2797  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00996265  Sterimol/B1: 2.81155  Sterimol/B2: 3.08065  Sterimol/B3: 3.11423
  Sterimol/B4: 4.85718  Sterimol/L: 18.9874 
 
 Surface and Volume Properties
  Accessible surface: 527.486  Positive charged surface: 266.299  Negative charged surface: 261.187  Volume: 253.75
  Hydrophobic surface: 372.178  Hydrophilic surface: 155.308
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.