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APOLLO-ZINC01741451

 MMsINC code: MMs00049968
Type: Ionized
Formula: C14H13N2O5-
SMILES:   O(Cc1nc(OC)cc(OC)n1)c1ccc(cc1)C(=O)[O-]
InChI:   InChI=1/C14H14N2O5/c1-19-12-7-13(20-2)16-11(15-12)8-21-10-5-3-9(4-6-10)14(17)18/h3-7H,8H2,1-2H3,(H,17,18)/p-1

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Potential Energy
Epot(MMFF94)=39.6017 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.267 g/mol  logS: -2.89097  SlogP: 0.7027  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0765277  Sterimol/B1: 2.35444  Sterimol/B2: 3.62266  Sterimol/B3: 3.70635
  Sterimol/B4: 9.36443  Sterimol/L: 15.5165 
 
 Surface and Volume Properties
  Accessible surface: 546.156  Positive charged surface: 358.044  Negative charged surface: 188.112  Volume: 262.125
  Hydrophobic surface: 386.85  Hydrophilic surface: 159.306
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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:


MMs00049967
APOLLO-ZINC01741451