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CHEMBRIDGE-ZINC02985881

 MMsINC code: MMs00746129
Type: Neutral
Formula: C16H16ClNO6
SMILES:   Clc1cc([N+](=O)[O-])ccc1OCCOc1c(OC)cccc1OC
InChI:   InChI=1/C16H16ClNO6/c1-21-14-4-3-5-15(22-2)16(14)24-9-8-23-13-7-6-11(18(19)20)10-12(13)17/h3-7,10H,8-9H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.22 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.758 g/mol  logS: -4.90526  SlogP: 3.7232  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0303401  Sterimol/B1: 2.17704  Sterimol/B2: 3.12476  Sterimol/B3: 3.14843
  Sterimol/B4: 9.41217  Sterimol/L: 17.272 
 
 Surface and Volume Properties
  Accessible surface: 589.484  Positive charged surface: 356.871  Negative charged surface: 232.613  Volume: 308.875
  Hydrophobic surface: 497.019  Hydrophilic surface: 92.465
 
 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.