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PUBCHEM-ZINC03748336

 MMsINC code: MMs03068824
Type: Ionized
Formula: C13H13N2O4-
SMILES:   O(C)c1cc(C)c(OC)cc1-c1n[nH]c(c1)C(=O)[O-]
InChI:   InChI=1/C13H14N2O4/c1-7-4-12(19-3)8(5-11(7)18-2)9-6-10(13(16)17)15-14-9/h4-6H,1-3H3,(H,14,15)(H,16,17)/p-1

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Potential Energy
Epot(MMFF94)=46.2766 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.257 g/mol  logS: -2.8601  SlogP: 0.76582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0675415  Sterimol/B1: 2.90962  Sterimol/B2: 3.4707  Sterimol/B3: 5.02453
  Sterimol/B4: 5.87281  Sterimol/L: 13.8597 
 
 Surface and Volume Properties
  Accessible surface: 488.477  Positive charged surface: 323.643  Negative charged surface: 164.833  Volume: 239.375
  Hydrophobic surface: 327.56  Hydrophilic surface: 160.917
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 2  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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Parent related molecule:


MMs03068823
PUBCHEM-ZINC03748336