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ASINEX-ZINC02524958

 MMsINC code: MMs00274374
Type: Ionized
Formula: C10H11N2O3-
SMILES:   O1CCN(CC1)c1nccc(c1)C(=O)[O-]
InChI:   InChI=1/C10H12N2O3/c13-10(14)8-1-2-11-9(7-8)12-3-5-15-6-4-12/h1-2,7H,3-6H2,(H,13,14)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.7358 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.209 g/mol  logS: -0.88674  SlogP: -0.7183  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0557985  Sterimol/B1: 2.84739  Sterimol/B2: 3.38882  Sterimol/B3: 3.46048
  Sterimol/B4: 5.41109  Sterimol/L: 12.358 
 
 Surface and Volume Properties
  Accessible surface: 399.271  Positive charged surface: 278.967  Negative charged surface: 120.304  Volume: 190.5
  Hydrophobic surface: 268.887  Hydrophilic surface: 130.384
 
 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:


MMs00274373
ASINEX-ZINC02524958