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CHEMBRIDGE-ZINC01142961

MMsINC code: MMs00670482

Type: Neutral
Formula: C20H22ClNO3
SMILES:   Clc1ccccc1OCc1cc(ccc1)C(=O)N1CC(OC(C1)C)C
InChI:   InChI=1/C20H22ClNO3/c1-14-11-22(12-15(2)25-14)20(23)17-7-5-6-16(10-17)13-24-19-9-4-3-8-18(19)21/h3-10,14-15H,11-13H2,1-2H3/t14-,15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=117.935 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.853 g/mol  logS: -4.92349  SlogP: 4.4348  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102072  Sterimol/B1: 2.15479  Sterimol/B2: 2.19858  Sterimol/B3: 5.97069
  Sterimol/B4: 8.61716  Sterimol/L: 16.7528 
 
 Surface and Volume Properties
  Accessible surface: 627.648  Positive charged surface: 360.666  Negative charged surface: 266.982  Volume: 343.75
  Hydrophobic surface: 541.104  Hydrophilic surface: 86.544
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.