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PUBCHEM-ZINC06381150

MMsINC code: MMs03695373

Type: Neutral
Formula: C17H16ClNO2
SMILES:   Clc1cc2c(NC(OC2(CCC)c2ccccc2)=O)cc1
InChI:   InChI=1/C17H16ClNO2/c1-2-10-17(12-6-4-3-5-7-12)14-11-13(18)8-9-15(14)19-16(20)21-17/h3-9,11H,2,10H2,1H3,(H,19,20)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=69.7693 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.773 g/mol  logS: -5.33258  SlogP: 5.2573  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.374687  Sterimol/B1: 2.29634  Sterimol/B2: 4.35043  Sterimol/B3: 5.63752
  Sterimol/B4: 8.21839  Sterimol/L: 12.0516 
 
 Surface and Volume Properties
  Accessible surface: 502.9  Positive charged surface: 255.719  Negative charged surface: 247.181  Volume: 277.375
  Hydrophobic surface: 408.087  Hydrophilic surface: 94.813
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.