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PUBCHEM-ZINC00224120

 MMsINC code: MMs02642152
Type: Neutral
Formula: C17H18ClNO3
SMILES:   Clc1c(C)c(\C=N\c2cc(OC)c(OC)cc2)c(O)cc1C
InChI:   InChI=1/C17H18ClNO3/c1-10-7-14(20)13(11(2)17(10)18)9-19-12-5-6-15(21-3)16(8-12)22-4/h5-9,20H,1-4H3/b19-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.321 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.788 g/mol  logS: -4.10366  SlogP: 4.43024  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0437478  Sterimol/B1: 3.03836  Sterimol/B2: 3.57645  Sterimol/B3: 4.63901
  Sterimol/B4: 5.27464  Sterimol/L: 16.915 
 
 Surface and Volume Properties
  Accessible surface: 573.6  Positive charged surface: 389.184  Negative charged surface: 184.415  Volume: 300.25
  Hydrophobic surface: 507.728  Hydrophilic surface: 65.872
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.