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ACDBLOCKS-ZINC04234917

 MMsINC code: MMs00002196
Type: Ionized
Formula: C12H11N2O3-
SMILES:   O(CC)c1ccc(cc1)-c1[nH]nc(c1)C(=O)[O-]
InChI:   InChI=1/C12H12N2O3/c1-2-17-9-5-3-8(4-6-9)10-7-11(12(15)16)14-13-10/h3-7H,2H2,1H3,(H,13,14)(H,15,16)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.5108 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.231 g/mol  logS: -2.97646  SlogP: 0.8389  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0149931  Sterimol/B1: 2.47886  Sterimol/B2: 2.61138  Sterimol/B3: 3.73245
  Sterimol/B4: 4.17224  Sterimol/L: 16.3837 
 
 Surface and Volume Properties
  Accessible surface: 461.902  Positive charged surface: 253.276  Negative charged surface: 208.626  Volume: 214.625
  Hydrophobic surface: 279.972  Hydrophilic surface: 181.93
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs00002195
ACDBLOCKS-ZINC04234917