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PUBCHEM-ZINC05117638

 MMsINC code: MMs03205204
Type: Ionized
Formula: C9H11N2O3-
SMILES:   O=C(n1ccnc1)CCCCC(=O)[O-]
InChI:   InChI=1/C9H12N2O3/c12-8(11-6-5-10-7-11)3-1-2-4-9(13)14/h5-7H,1-4H2,(H,13,14)/p-1

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Potential Energy
Epot(MMFF94)=16.4898 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.198 g/mol  logS: -0.69409  SlogP: -0.1664  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.023037  Sterimol/B1: 2.3757  Sterimol/B2: 2.38146  Sterimol/B3: 3.30123
  Sterimol/B4: 3.93397  Sterimol/L: 15.1487 
 
 Surface and Volume Properties
  Accessible surface: 408.619  Positive charged surface: 256.825  Negative charged surface: 151.794  Volume: 183.25
  Hydrophobic surface: 228.258  Hydrophilic surface: 180.361
 
 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:


MMs03205203
PUBCHEM-ZINC05117638