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PUBCHEM-ZINC01545062

 MMsINC code: MMs02814140
Type: Ionized
Formula: C10H14ClN2O5-
SMILES:   Cl\C(=C\C(=O)[O-])\C(NC(=O)C([NH3+])C(C)C)C(=O)[O-]
InChI:   InChI=1/C10H15ClN2O5/c1-4(2)7(12)9(16)13-8(10(17)18)5(11)3-6(14)15/h3-4,7-8H,12H2,1-2H3,(H,13,16)(H,14,15)(H,17,18)/p-1/b5-3-/t7-,8-/m0/s1

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Potential Energy
Epot(MMFF94)=46.6179 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.684 g/mol  logS: -2.01006  SlogP: -3.5309  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144822  Sterimol/B1: 2.35863  Sterimol/B2: 3.78958  Sterimol/B3: 5.08391
  Sterimol/B4: 5.874  Sterimol/L: 14.1909 
 
 Surface and Volume Properties
  Accessible surface: 469.839  Positive charged surface: 229.9  Negative charged surface: 239.939  Volume: 236.875
  Hydrophobic surface: 180.59  Hydrophilic surface: 289.249
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 4  Basic groups: 1
  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:


MMs02814137
PUBCHEM-ZINC01545062