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PUBCHEM-ZINC05127962

 MMsINC code: MMs03206324
Type: Ionized
Formula: C9H11N2O3-
SMILES:   OCCNc1ccc(cc1N)C(=O)[O-]
InChI:   InChI=1/C9H12N2O3/c10-7-5-6(9(13)14)1-2-8(7)11-3-4-12/h1-2,5,11-12H,3-4,10H2,(H,13,14)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.9126 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.198 g/mol  logS: -0.92953  SlogP: -0.9635  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0309183  Sterimol/B1: 2.49273  Sterimol/B2: 2.49323  Sterimol/B3: 2.8389
  Sterimol/B4: 5.95854  Sterimol/L: 12.8397 
 
 Surface and Volume Properties
  Accessible surface: 386.315  Positive charged surface: 232.956  Negative charged surface: 153.359  Volume: 178.875
  Hydrophobic surface: 192.219  Hydrophilic surface: 194.096
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 1  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:


MMs03206323
PUBCHEM-ZINC05127962