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CHEMBRIDGE-ZINC02983967

 MMsINC code: MMs00745321
Type: Neutral
Formula: C16H16ClNO5
SMILES:   Clc1cc([N+](=O)[O-])ccc1OCCCOc1cc(OC)ccc1
InChI:   InChI=1/C16H16ClNO5/c1-21-13-4-2-5-14(11-13)22-8-3-9-23-16-7-6-12(18(19)20)10-15(16)17/h2,4-7,10-11H,3,8-9H2,1H3

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Potential Energy
Epot(MMFF94)=91.0135 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.759 g/mol  logS: -5.05665  SlogP: 4.1047  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00607183  Sterimol/B1: 2.3759  Sterimol/B2: 2.37719  Sterimol/B3: 4.5186
  Sterimol/B4: 5.0154  Sterimol/L: 21.0127 
 
 Surface and Volume Properties
  Accessible surface: 608.899  Positive charged surface: 328.202  Negative charged surface: 280.697  Volume: 297.25
  Hydrophobic surface: 507.191  Hydrophilic surface: 101.708
 
 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.