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ENAMINE-ZINC03362570

 MMsINC code: MMs01396652
Type: Neutral
Formula: C17H14ClNO7
SMILES:   Clc1ccc(cc1)C(=O)COC(=O)c1cc(OC)c(OC)cc1[N+](=O)[O-]
InChI:   InChI=1/C17H14ClNO7/c1-24-15-7-12(13(19(22)23)8-16(15)25-2)17(21)26-9-14(20)10-3-5-11(18)6-4-10/h3-8H,9H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.047 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.752 g/mol  logS: -5.49114  SlogP: 3.3051  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00785609  Sterimol/B1: 2.44038  Sterimol/B2: 2.50709  Sterimol/B3: 2.77561
  Sterimol/B4: 8.96852  Sterimol/L: 20.0716 
 
 Surface and Volume Properties
  Accessible surface: 618.105  Positive charged surface: 337.083  Negative charged surface: 281.022  Volume: 317.375
  Hydrophobic surface: 462.856  Hydrophilic surface: 155.249
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.