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CHEMBRIDGE-ZINC02984236

 MMsINC code: MMs00745447
Type: Neutral
Formula: C20H22ClNO6
SMILES:   Clc1cc([N+](=O)[O-])ccc1OCCOCCOc1ccc(cc1OC)CC=C
InChI:   InChI=1/C20H22ClNO6/c1-3-4-15-5-7-19(20(13-15)25-2)28-12-10-26-9-11-27-18-8-6-16(22(23)24)14-17(18)21/h3,5-8,13-14H,1,4,9-12H2,2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.701 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.85 g/mol  logS: -6.46913  SlogP: 4.45967  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101059  Sterimol/B1: 2.41326  Sterimol/B2: 3.79817  Sterimol/B3: 6.70832
  Sterimol/B4: 8.35068  Sterimol/L: 20.708 
 
 Surface and Volume Properties
  Accessible surface: 729.801  Positive charged surface: 444.305  Negative charged surface: 285.496  Volume: 373.375
  Hydrophobic surface: 584.849  Hydrophilic surface: 144.952
 
 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.