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APOLLO-ZINC00154231

 MMsINC code: MMs00044356
Type: Ionized
Formula: C13H11N2O5-
SMILES:   O(c1cc(ccc1)C(=O)[O-])c1nc(OC)cc(OC)n1
InChI:   InChI=1/C13H12N2O5/c1-18-10-7-11(19-2)15-13(14-10)20-9-5-3-4-8(6-9)12(16)17/h3-7H,1-2H3,(H,16,17)/p-1

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Potential Energy
Epot(MMFF94)=29.4158 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.24 g/mol  logS: -3.62532  SlogP: 0.6496  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146682  Sterimol/B1: 2.55717  Sterimol/B2: 3.03083  Sterimol/B3: 5.57012
  Sterimol/B4: 6.98395  Sterimol/L: 14.1052 
 
 Surface and Volume Properties
  Accessible surface: 487.749  Positive charged surface: 306.817  Negative charged surface: 180.933  Volume: 241.875
  Hydrophobic surface: 343.291  Hydrophilic surface: 144.458
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs00044355
APOLLO-ZINC00154231