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PUBCHEM-ZINC05275391

 MMsINC code: MMs03229904
Type: Neutral
Formula: C15H18Cl3N3O4
SMILES:   ClC(Cl)(Cl)C(NC(=O)c1ccc([N+](=O)[O-])cc1)N1CC(OC(C1)C)C
InChI:   InChI=1/C15H18Cl3N3O4/c1-9-7-20(8-10(2)25-9)14(15(16,17)18)19-13(22)11-3-5-12(6-4-11)21(23)24/h3-6,9-10,14H,7-8H2,1-2H3,(H,19,22)/t9-,10-,14+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.489 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.685 g/mol  logS: -5.45352  SlogP: 3.55  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107984  Sterimol/B1: 3.24381  Sterimol/B2: 4.54779  Sterimol/B3: 5.60009
  Sterimol/B4: 6.02931  Sterimol/L: 16.8822 
 
 Surface and Volume Properties
  Accessible surface: 590.31  Positive charged surface: 241.347  Negative charged surface: 348.963  Volume: 334.375
  Hydrophobic surface: 291.971  Hydrophilic surface: 298.339
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.