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PUBCHEM-ZINC03137500

 MMsINC code: MMs03000370
Type: Neutral
Formula: C12H13Cl3N2O4
SMILES:   ClC(Cl)(Cl)C(Oc1ccc([N+](=O)[O-])cc1)NC(=O)CCC
InChI:   InChI=1/C12H13Cl3N2O4/c1-2-3-10(18)16-11(12(13,14)15)21-9-6-4-8(5-7-9)17(19)20/h4-7,11H,2-3H2,1H3,(H,16,18)/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=84.6857 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.605 g/mol  logS: -5.4109  SlogP: 4.0061  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0886698  Sterimol/B1: 2.53016  Sterimol/B2: 3.57032  Sterimol/B3: 4.17639
  Sterimol/B4: 7.28952  Sterimol/L: 15.7131 
 
 Surface and Volume Properties
  Accessible surface: 544.391  Positive charged surface: 214.075  Negative charged surface: 330.316  Volume: 281.125
  Hydrophobic surface: 255.331  Hydrophilic surface: 289.06
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.