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CHEMBRIDGE-ZINC05028095

 MMsINC code: MMs00829070
Type: Neutral
Formula: C13H12N2O4
SMILES:   O(C)c1ccc(cc1)-c1nn(cc1C=O)CC(O)=O
InChI:   InChI=1/C13H12N2O4/c1-19-11-4-2-9(3-5-11)13-10(8-16)6-15(14-13)7-12(17)18/h2-6,8H,7H2,1H3,(H,17,18)

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Potential Energy
Epot(MMFF94)=57.7996 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.249 g/mol  logS: -2.16244  SlogP: 1.7222  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0535892  Sterimol/B1: 2.75689  Sterimol/B2: 3.53575  Sterimol/B3: 3.61656
  Sterimol/B4: 6.12633  Sterimol/L: 15.4917 
 
 Surface and Volume Properties
  Accessible surface: 486.471  Positive charged surface: 308.989  Negative charged surface: 177.482  Volume: 236.375
  Hydrophobic surface: 290.399  Hydrophilic surface: 196.072
 
 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


MMs00829071
CHEMBRIDGE-ZINC05028095