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NCID-ZINC05328801

 MMsINC code: MMs02451699
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-/m1/s1

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Potential Energy
Epot(MMFF94)=36.0495 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: 0.349235  Sterimol/B1: 2.45406  Sterimol/B2: 2.56273  Sterimol/B3: 3.70998
  Sterimol/B4: 4.68306  Sterimol/L: 8.01931 
 
 Surface and Volume Properties
  Accessible surface: 289.266  Positive charged surface: 157.275  Negative charged surface: 131.991  Volume: 115.375
  Hydrophobic surface: 83.2752  Hydrophilic surface: 205.9908
 
 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:


MMs02451698
NCID-ZINC05328801