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NCID-ZINC05328798

 MMsINC code: MMs02451693
Type: Ionized
Formula: C5H6NO4-
SMILES:   OC1CC(NC1=O)C(=O)[O-]
InChI:   InChI=1/C5H7NO4/c7-3-1-2(5(9)10)6-4(3)8/h2-3,7H,1H2,(H,6,8)(H,9,10)/p-1/t2-,3-/m0/s1

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Potential Energy
Epot(MMFF94)=31.7667 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 144.106 g/mol  logS: -0.16747  SlogP: -3.0143  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134715  Sterimol/B1: 2.42092  Sterimol/B2: 2.54938  Sterimol/B3: 2.99296
  Sterimol/B4: 4.7679  Sterimol/L: 9.24198 
 
 Surface and Volume Properties
  Accessible surface: 294.69  Positive charged surface: 164.277  Negative charged surface: 130.412  Volume: 115.75
  Hydrophobic surface: 80.0106  Hydrophilic surface: 214.6794
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs02451692
NCID-ZINC05328798