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PUBCHEM-ZINC02030290

 MMsINC code: MMs02858844
Type: Ionized
Formula: C7H9ClNO3-
SMILES:   ClCC(=O)NC(CC=C)C(=O)[O-]
InChI:   InChI=1/C7H10ClNO3/c1-2-3-5(7(11)12)9-6(10)4-8/h2,5H,1,3-4H2,(H,9,10)(H,11,12)/p-1/t5-/m1/s1

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Potential Energy
Epot(MMFF94)=33.2024 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.606 g/mol  logS: -1.47628  SlogP: -0.964  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.108221  Sterimol/B1: 2.54605  Sterimol/B2: 3.01223  Sterimol/B3: 3.16585
  Sterimol/B4: 6.3619  Sterimol/L: 11.5103 
 
 Surface and Volume Properties
  Accessible surface: 378.728  Positive charged surface: 166.18  Negative charged surface: 212.548  Volume: 166.25
  Hydrophobic surface: 142.835  Hydrophilic surface: 235.893
 
 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:


MMs02858843
PUBCHEM-ZINC02030290