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NCID-ZINC01677629

 MMsINC code: MMs02312617
Type: Ionized
Formula: C6H8NO3-
SMILES:   O=C(NC(C(=O)[O-])C)C=C
InChI:   InChI=1/C6H9NO3/c1-3-5(8)7-4(2)6(9)10/h3-4H,1H2,2H3,(H,7,8)(H,9,10)/p-1/t4-/m1/s1

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Potential Energy
Epot(MMFF94)=18.7089 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 142.134 g/mol  logS: -0.84284  SlogP: -1.573  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0744684  Sterimol/B1: 2.34894  Sterimol/B2: 2.52294  Sterimol/B3: 3.46181
  Sterimol/B4: 5.14032  Sterimol/L: 11.2908 
 
 Surface and Volume Properties
  Accessible surface: 323.695  Positive charged surface: 160.426  Negative charged surface: 163.269  Volume: 132.625
  Hydrophobic surface: 139.888  Hydrophilic surface: 183.807
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs02312616
NCID-ZINC01677629