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NCID-ZINC04897356

 MMsINC code: MMs02414367
Type: Ionized
Formula: C6H8NO3-
SMILES:   O=C1NC(C(=O)[O-])C(C1)C
InChI:   InChI=1/C6H9NO3/c1-3-2-4(8)7-5(3)6(9)10/h3,5H,2H2,1H3,(H,7,8)(H,9,10)/p-1/t3-,5-/m1/s1

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Potential Energy
Epot(MMFF94)=24.5363 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 142.134 g/mol  logS: -0.4537  SlogP: -1.7391  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.434211  Sterimol/B1: 2.5029  Sterimol/B2: 2.51422  Sterimol/B3: 3.98236
  Sterimol/B4: 5.68546  Sterimol/L: 9.05437 
 
 Surface and Volume Properties
  Accessible surface: 303.344  Positive charged surface: 170.161  Negative charged surface: 133.183  Volume: 125.5
  Hydrophobic surface: 123.863  Hydrophilic surface: 179.481
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs02414366
NCID-ZINC04897356