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PUBCHEM-ZINC04623755

 MMsINC code: MMs03142789
Type: Neutral
Formula: C11H12N2O5
SMILES:   O=C1C\C(=N/C(CCC(=O)N)C(O)=O)\C=CC1=O
InChI:   InChI=1/C11H12N2O5/c12-10(16)4-2-7(11(17)18)13-6-1-3-8(14)9(15)5-6/h1,3,7H,2,4-5H2,(H2,12,16)(H,17,18)/b13-6-/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=53.122 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.226 g/mol  logS: -1.57403  SlogP: -0.7558  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.158516  Sterimol/B1: 2.37519  Sterimol/B2: 4.53845  Sterimol/B3: 4.77619
  Sterimol/B4: 5.90215  Sterimol/L: 11.8077 
 
 Surface and Volume Properties
  Accessible surface: 447.044  Positive charged surface: 246.517  Negative charged surface: 200.526  Volume: 216.75
  Hydrophobic surface: 154.264  Hydrophilic surface: 292.78
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03142790
PUBCHEM-ZINC04623755