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NCID-ZINC01608641

 MMsINC code: MMs02260074
Type: Ionized
Formula: C8H12Cl2NO3-
SMILES:   ClC(Cl)C(=O)NC(C(CC)C)C(=O)[O-]
InChI:   InChI=1/C8H13Cl2NO3/c1-3-4(2)5(8(13)14)11-7(12)6(9)10/h4-6H,3H2,1-2H3,(H,11,12)(H,13,14)/p-1/t4-,5-/m0/s1

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Potential Energy
Epot(MMFF94)=42.0091 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.094 g/mol  logS: -2.67666  SlogP: 0.4908  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.191892  Sterimol/B1: 3.01037  Sterimol/B2: 3.0473  Sterimol/B3: 3.78413
  Sterimol/B4: 5.82862  Sterimol/L: 12.4926 
 
 Surface and Volume Properties
  Accessible surface: 421.3  Positive charged surface: 171.735  Negative charged surface: 249.565  Volume: 205.125
  Hydrophobic surface: 150.4  Hydrophilic surface: 270.9
 
 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:


MMs02260073
NCID-ZINC01608641