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ENAMINE-ZINC03386609

 MMsINC code: MMs01410997
Type: Neutral
Formula: C16H12Cl2N2O5
SMILES:   Clc1cc([N+](=O)[O-])c(cc1)C(OCC(=O)NCc1ccc(Cl)cc1)=O
InChI:   InChI=1/C16H12Cl2N2O5/c17-11-3-1-10(2-4-11)8-19-15(21)9-25-16(22)13-6-5-12(18)7-14(13)20(23)24/h1-7H,8-9H2,(H,19,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.5471 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.187 g/mol  logS: -5.96589  SlogP: 3.6412  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0314064  Sterimol/B1: 2.47938  Sterimol/B2: 4.23108  Sterimol/B3: 4.4677
  Sterimol/B4: 5.07167  Sterimol/L: 20.8478 
 
 Surface and Volume Properties
  Accessible surface: 615.261  Positive charged surface: 252.459  Negative charged surface: 362.802  Volume: 313.625
  Hydrophobic surface: 462.109  Hydrophilic surface: 153.152
 
 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.