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NCID-ZINC01717540

 MMsINC code: MMs02342943
Type: Neutral
Formula: C14H12ClNO4
SMILES:   Clc1cc([N+](=O)[O-])ccc1OCCOc1ccccc1
InChI:   InChI=1/C14H12ClNO4/c15-13-10-11(16(17)18)6-7-14(13)20-9-8-19-12-4-2-1-3-5-12/h1-7,10H,8-9H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.896 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.706 g/mol  logS: -4.8045  SlogP: 3.706  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0370651  Sterimol/B1: 3.06147  Sterimol/B2: 3.69104  Sterimol/B3: 3.92121
  Sterimol/B4: 4.11511  Sterimol/L: 17.2804 
 
 Surface and Volume Properties
  Accessible surface: 526.302  Positive charged surface: 241.428  Negative charged surface: 284.874  Volume: 255.75
  Hydrophobic surface: 438.166  Hydrophilic surface: 88.136
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.