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ENAMINE-ZINC03394290

 MMsINC code: MMs01415743
Type: Neutral
Formula: C17H14Cl2N2O5
SMILES:   Clc1cc(C(OCC(=O)NCCc2ccc(Cl)cc2)=O)c([N+](=O)[O-])cc1
InChI:   InChI=1/C17H14Cl2N2O5/c18-12-3-1-11(2-4-12)7-8-20-16(22)10-26-17(23)14-9-13(19)5-6-15(14)21(24)25/h1-6,9H,7-8,10H2,(H,20,22)

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Potential Energy
Epot(MMFF94)=85.9728 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.214 g/mol  logS: -6.02736  SlogP: 3.41727  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0393963  Sterimol/B1: 2.63916  Sterimol/B2: 4.72801  Sterimol/B3: 5.14781
  Sterimol/B4: 5.31148  Sterimol/L: 20.2232 
 
 Surface and Volume Properties
  Accessible surface: 650.242  Positive charged surface: 279.422  Negative charged surface: 370.82  Volume: 329.25
  Hydrophobic surface: 499.474  Hydrophilic surface: 150.768
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.