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PUBCHEM-ZINC05160102

 MMsINC code: MMs03215843
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-/m0/s1

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Potential Energy
Epot(MMFF94)=18.5948 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: 0.146269  Sterimol/B1: 3.04779  Sterimol/B2: 3.31062  Sterimol/B3: 3.88059
  Sterimol/B4: 4.76975  Sterimol/L: 9.51471 
 
 Surface and Volume Properties
  Accessible surface: 329.6  Positive charged surface: 172.65  Negative charged surface: 156.95  Volume: 144.75
  Hydrophobic surface: 181.907  Hydrophilic surface: 147.693
 
 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:


MMs03215842
PUBCHEM-ZINC05160102