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NCID-ZINC01606635

 MMsINC code: MMs02258573
Type: Ionized
Formula: C6H8Cl2NO4-
SMILES:   ClC(Cl)C(=O)NC(C(=O)[O-])COC
InChI:   InChI=1/C6H9Cl2NO4/c1-13-2-3(6(11)12)9-5(10)4(7)8/h3-4H,2H2,1H3,(H,9,10)(H,11,12)/p-1/t3-/m1/s1

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Potential Energy
Epot(MMFF94)=44.5983 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.039 g/mol  logS: -1.57333  SlogP: -0.9089  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.167001  Sterimol/B1: 2.93649  Sterimol/B2: 2.98931  Sterimol/B3: 3.85238
  Sterimol/B4: 6.28632  Sterimol/L: 11.5983 
 
 Surface and Volume Properties
  Accessible surface: 400.21  Positive charged surface: 176.347  Negative charged surface: 223.863  Volume: 175.5
  Hydrophobic surface: 146.178  Hydrophilic surface: 254.032
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs02258572
NCID-ZINC01606635