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CHEMDIV-ZINC00524031

 MMsINC code: MMs00854496
Type: Neutral
Formula: C18H17ClN2O2
SMILES:   Clc1ccccc1-c1c(n[nH]c1C)-c1cc(CC)c(O)cc1O
InChI:   InChI=1/C18H17ClN2O2/c1-3-11-8-13(16(23)9-15(11)22)18-17(10(2)20-21-18)12-6-4-5-7-14(12)19/h4-9,22-23H,3H2,1-2H3,(H,20,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.9589 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.799 g/mol  logS: -5.64195  SlogP: 4.67909  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.163023  Sterimol/B1: 3.33401  Sterimol/B2: 4.22671  Sterimol/B3: 5.0413
  Sterimol/B4: 7.37467  Sterimol/L: 13.1004 
 
 Surface and Volume Properties
  Accessible surface: 532.674  Positive charged surface: 309.547  Negative charged surface: 223.127  Volume: 308.75
  Hydrophobic surface: 373.776  Hydrophilic surface: 158.898
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.