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NCID-ZINC01665115

 MMsINC code: MMs02301284
Type: Ionized
Formula: C7H11ClNO4-
SMILES:   ClCC[NH2+]CC(CC(=O)[O-])C(=O)[O-]
InChI:   InChI=1/C7H12ClNO4/c8-1-2-9-4-5(7(12)13)3-6(10)11/h5,9H,1-4H2,(H,10,11)(H,12,13)/p-1/t5-/m0/s1

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Potential Energy
Epot(MMFF94)=-17.6025 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.621 g/mol  logS: -0.24935  SlogP: -3.7053  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0919507  Sterimol/B1: 2.59903  Sterimol/B2: 2.79293  Sterimol/B3: 3.62129
  Sterimol/B4: 4.44922  Sterimol/L: 13.9169 
 
 Surface and Volume Properties
  Accessible surface: 388.578  Positive charged surface: 196.162  Negative charged surface: 192.416  Volume: 174.875
  Hydrophobic surface: 138.279  Hydrophilic surface: 250.299
 
 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:


MMs02301283
NCID-ZINC01665115