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PUBCHEM-ZINC02048463

 MMsINC code: MMs02865794
Type: Ionized
Formula: C6H9ClNO4-
SMILES:   ClCC[NH2+]C(CC(=O)[O-])C(=O)[O-]
InChI:   InChI=1/C6H10ClNO4/c7-1-2-8-4(6(11)12)3-5(9)10/h4,8H,1-3H2,(H,9,10)(H,11,12)/p-1/t4-/m1/s1

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Potential Energy
Epot(MMFF94)=-7.12963 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.594 g/mol  logS: -0.49287  SlogP: -3.9529  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.142801  Sterimol/B1: 2.45953  Sterimol/B2: 3.54092  Sterimol/B3: 4.30375
  Sterimol/B4: 4.58523  Sterimol/L: 10.8879 
 
 Surface and Volume Properties
  Accessible surface: 361.593  Positive charged surface: 163.506  Negative charged surface: 198.087  Volume: 157.125
  Hydrophobic surface: 115.051  Hydrophilic surface: 246.542
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 4  Basic groups: 1
  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:


MMs02865793
PUBCHEM-ZINC02048463