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CHEMBRIDGE-ZINC02985194

 MMsINC code: MMs00745796
Type: Neutral
Formula: C17H18ClNO5
SMILES:   Clc1cc([N+](=O)[O-])ccc1OCCCCOc1ccccc1OC
InChI:   InChI=1/C17H18ClNO5/c1-22-16-6-2-3-7-17(16)24-11-5-4-10-23-15-9-8-13(19(20)21)12-14(15)18/h2-3,6-9,12H,4-5,10-11H2,1H3

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Potential Energy
Epot(MMFF94)=98.9045 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.786 g/mol  logS: -5.25842  SlogP: 4.4948  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00699085  Sterimol/B1: 2.37609  Sterimol/B2: 2.37759  Sterimol/B3: 2.5385
  Sterimol/B4: 7.89337  Sterimol/L: 20.2385 
 
 Surface and Volume Properties
  Accessible surface: 631.185  Positive charged surface: 355.812  Negative charged surface: 275.373  Volume: 315.625
  Hydrophobic surface: 533.605  Hydrophilic surface: 97.58
 
 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.