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NCID-ZINC01632129

 MMsINC code: MMs02276816
Type: Neutral
Formula: C15H14N2O4
SMILES:   O1C(=N\C(=C/N2CCCC2C(O)=O)\C1=O)c1ccccc1
InChI:   InChI=1/C15H14N2O4/c18-14(19)12-7-4-8-17(12)9-11-15(20)21-13(16-11)10-5-2-1-3-6-10/h1-3,5-6,9,12H,4,7-8H2,(H,18,19)/b11-9+/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=157.887 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.287 g/mol  logS: -3.50197  SlogP: 1.3804  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0359797  Sterimol/B1: 3.07613  Sterimol/B2: 3.34649  Sterimol/B3: 3.82149
  Sterimol/B4: 4.58668  Sterimol/L: 15.9778 
 
 Surface and Volume Properties
  Accessible surface: 496.571  Positive charged surface: 307.995  Negative charged surface: 188.576  Volume: 257.125
  Hydrophobic surface: 367.861  Hydrophilic surface: 128.71
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs02276817
NCID-ZINC01632129