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PUBCHEM-ZINC00451293

MMsINC code: MMs02686289

Type: Neutral
Formula: C17H18ClNO2
SMILES:   Clc1ccccc1C(=O)NC(C)c1ccc(OCC)cc1
InChI:   InChI=1/C17H18ClNO2/c1-3-21-14-10-8-13(9-11-14)12(2)19-17(20)15-6-4-5-7-16(15)18/h4-12H,3H2,1-2H3,(H,19,20)/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=69.0844 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.789 g/mol  logS: -4.738  SlogP: 4.3252  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0461392  Sterimol/B1: 3.00403  Sterimol/B2: 3.33991  Sterimol/B3: 3.93534
  Sterimol/B4: 6.60028  Sterimol/L: 17.0906 
 
 Surface and Volume Properties
  Accessible surface: 561.602  Positive charged surface: 313.47  Negative charged surface: 248.133  Volume: 293.5
  Hydrophobic surface: 487.128  Hydrophilic surface: 74.474
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.