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APOLLO-ZINC00158477

 MMsINC code: MMs00044924
Type: Ionized
Formula: C12H11N2O3-
SMILES:   O(C)c1ccc(-n2ncc(C(=O)[O-])c2C)cc1
InChI:   InChI=1/C12H12N2O3/c1-8-11(12(15)16)7-13-14(8)9-3-5-10(17-2)6-4-9/h3-7H,1-2H3,(H,15,16)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.8827 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.231 g/mol  logS: -2.13241  SlogP: 0.55282  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0198178  Sterimol/B1: 2.1461  Sterimol/B2: 2.15312  Sterimol/B3: 2.98721
  Sterimol/B4: 5.99996  Sterimol/L: 15.1125 
 
 Surface and Volume Properties
  Accessible surface: 435.044  Positive charged surface: 261.73  Negative charged surface: 173.314  Volume: 215.625
  Hydrophobic surface: 316.436  Hydrophilic surface: 118.608
 
 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:


MMs00044923
APOLLO-ZINC00158477