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NCID-ZINC01683772

 MMsINC code: MMs02317331
Type: Ionized
Formula: C6H9Cl2N2O3-
SMILES:   ClCC(NC(=O)NCCCl)C(=O)[O-]
InChI:   InChI=1/C6H10Cl2N2O3/c7-1-2-9-6(13)10-4(3-8)5(11)12/h4H,1-3H2,(H,11,12)(H2,9,10,13)/p-1/t4-/m0/s1

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Potential Energy
Epot(MMFF94)=-5.98921 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.055 g/mol  logS: -1.39118  SlogP: -1.1183  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0771996  Sterimol/B1: 2.60902  Sterimol/B2: 3.5059  Sterimol/B3: 4.16816
  Sterimol/B4: 4.40161  Sterimol/L: 13.4992 
 
 Surface and Volume Properties
  Accessible surface: 405.617  Positive charged surface: 184.476  Negative charged surface: 221.141  Volume: 178.125
  Hydrophobic surface: 132.594  Hydrophilic surface: 273.023
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs02317330
NCID-ZINC01683772