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PUBCHEM-ZINC06192030

 MMsINC code: MMs03592055
Type: Neutral
Formula: C20H22ClNO6
SMILES:   Clc1cc([N+](=O)[O-])ccc1OCCOCCOc1ccc(cc1OC)\C=C/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/h3-8,13-14H,9-12H2,1-2H3/b4-3-

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Potential Energy
Epot(MMFF94)=145.093 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.85 g/mol  logS: -6.42461  SlogP: 4.7643  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108007  Sterimol/B1: 2.66829  Sterimol/B2: 4.93911  Sterimol/B3: 5.53239
  Sterimol/B4: 8.44841  Sterimol/L: 18.3265 
 
 Surface and Volume Properties
  Accessible surface: 713.15  Positive charged surface: 425.529  Negative charged surface: 287.621  Volume: 371.125
  Hydrophobic surface: 596.799  Hydrophilic surface: 116.351
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.