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NCID-ZINC01707279

 MMsINC code: MMs02335519
Type: Ionized
Formula: C6H8NO3-
SMILES:   O=C([O-])CNC(=O)\C=C\C
InChI:   InChI=1/C6H9NO3/c1-2-3-5(8)7-4-6(9)10/h2-3H,4H2,1H3,(H,7,8)(H,9,10)/p-1/b3-2+

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Potential Energy
Epot(MMFF94)=12.3691 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 142.134 g/mol  logS: -0.84603  SlogP: -1.5714  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0216588  Sterimol/B1: 2.37425  Sterimol/B2: 2.37456  Sterimol/B3: 3.30002
  Sterimol/B4: 3.97593  Sterimol/L: 12.3633 
 
 Surface and Volume Properties
  Accessible surface: 335.519  Positive charged surface: 184.154  Negative charged surface: 151.365  Volume: 134.625
  Hydrophobic surface: 174.674  Hydrophilic surface: 160.845
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs02335518
NCID-ZINC01707279