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CHEMBRIDGE-ZINC00573803

 MMsINC code: MMs00632643
Type: Neutral
Formula: C16H12N2O5
SMILES:   o1c(ccc1\C=C/1\NC(=O)NC\1=O)-c1ccc(cc1C)C(O)=O
InChI:   InChI=1/C16H12N2O5/c1-8-6-9(15(20)21)2-4-11(8)13-5-3-10(23-13)7-12-14(19)18-16(22)17-12/h2-7H,1H3,(H,20,21)(H2,17,18,19,22)/b12-7+

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Potential Energy
Epot(MMFF94)=58.2798 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.281 g/mol  logS: -5.06982  SlogP: 2.13352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0673408  Sterimol/B1: 2.47712  Sterimol/B2: 3.38909  Sterimol/B3: 4.7487
  Sterimol/B4: 6.2436  Sterimol/L: 16.2089 
 
 Surface and Volume Properties
  Accessible surface: 516.889  Positive charged surface: 302.148  Negative charged surface: 214.741  Volume: 271.125
  Hydrophobic surface: 276.162  Hydrophilic surface: 240.727
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs00632644
CHEMBRIDGE-ZINC00573803