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ENAMINE-ZINC05118532

 MMsINC code: MMs01588558
Type: Neutral
Formula: C15H14ClNO5
SMILES:   Clc1cc([N+](=O)[O-])ccc1OCCOc1ccc(OC)cc1
InChI:   InChI=1/C15H14ClNO5/c1-20-12-3-5-13(6-4-12)21-8-9-22-15-7-2-11(17(18)19)10-14(15)16/h2-7,10H,8-9H2,1H3

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Potential Energy
Epot(MMFF94)=95.9876 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.732 g/mol  logS: -4.85488  SlogP: 3.7146  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0316428  Sterimol/B1: 3.16973  Sterimol/B2: 3.47564  Sterimol/B3: 3.83975
  Sterimol/B4: 4.52175  Sterimol/L: 19.3684 
 
 Surface and Volume Properties
  Accessible surface: 567.81  Positive charged surface: 300.208  Negative charged surface: 267.601  Volume: 279.625
  Hydrophobic surface: 469.062  Hydrophilic surface: 98.748
 
 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.