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CHEMBLOCK-ZINC04723315

 MMsINC code: MMs00573966
Type: Neutral
Formula: C15H10ClNO5
SMILES:   Clc1cc(ccc1)C(=O)c1cc2OCCOc2cc1[N+](=O)[O-]
InChI:   InChI=1/C15H10ClNO5/c16-10-3-1-2-9(6-10)15(18)11-7-13-14(22-5-4-21-13)8-12(11)17(19)20/h1-3,6-8H,4-5H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.2511 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.7 g/mol  logS: -5.23181  SlogP: 3.2504  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135597  Sterimol/B1: 2.76554  Sterimol/B2: 4.3024  Sterimol/B3: 5.51288
  Sterimol/B4: 6.1204  Sterimol/L: 14.3989 
 
 Surface and Volume Properties
  Accessible surface: 501.47  Positive charged surface: 238.689  Negative charged surface: 262.78  Volume: 262.5
  Hydrophobic surface: 388.303  Hydrophilic surface: 113.167
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.