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CHEMBRIDGE-ZINC04750012

 MMsINC code: MMs00783523
Type: Neutral
Formula: C17H16ClNO5
SMILES:   Clc1cc(NC(=O)c2cc3OCCOc3cc2)c(OC)cc1OC
InChI:   InChI=1/C17H16ClNO5/c1-21-14-9-15(22-2)12(8-11(14)18)19-17(20)10-3-4-13-16(7-10)24-6-5-23-13/h3-4,7-9H,5-6H2,1-2H3,(H,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.652 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.77 g/mol  logS: -4.43952  SlogP: 3.3807  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0166232  Sterimol/B1: 2.51466  Sterimol/B2: 2.75545  Sterimol/B3: 3.26287
  Sterimol/B4: 8.59982  Sterimol/L: 18.4794 
 
 Surface and Volume Properties
  Accessible surface: 582.897  Positive charged surface: 400.244  Negative charged surface: 182.653  Volume: 303.625
  Hydrophobic surface: 518.946  Hydrophilic surface: 63.951
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.