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PUBCHEM-ZINC05160109

 MMsINC code: MMs03215855
Type: Ionized
Formula: C7H8NO4-
SMILES:   O=C1N(C(=O)C)C(CC1)C(=O)[O-]
InChI:   InChI=1/C7H9NO4/c1-4(9)8-5(7(11)12)2-3-6(8)10/h5H,2-3H2,1H3,(H,11,12)/p-1/t5-/m1/s1

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Potential Energy
Epot(MMFF94)=14.1993 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.144 g/mol  logS: -0.54061  SlogP: -1.7262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.183778  Sterimol/B1: 3.20054  Sterimol/B2: 3.74134  Sterimol/B3: 3.86947
  Sterimol/B4: 4.39924  Sterimol/L: 9.60024 
 
 Surface and Volume Properties
  Accessible surface: 330.126  Positive charged surface: 171.723  Negative charged surface: 158.403  Volume: 145.125
  Hydrophobic surface: 179.793  Hydrophilic surface: 150.333
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs03215854
PUBCHEM-ZINC05160109