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PUBCHEM-ZINC03750340

 MMsINC code: MMs03069872
Type: Neutral
Formula: C20H22ClNO3
SMILES:   Clc1cc(ccc1)C(N1CC(CCC1)C(O)=O)c1ccc(OC)cc1
InChI:   InChI=1/C20H22ClNO3/c1-25-18-9-7-14(8-10-18)19(15-4-2-6-17(21)12-15)22-11-3-5-16(13-22)20(23)24/h2,4,6-10,12,16,19H,3,5,11,13H2,1H3,(H,23,24)/t16-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.2023 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.853 g/mol  logS: -4.1136  SlogP: 4.3301  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.222376  Sterimol/B1: 4.33645  Sterimol/B2: 4.92727  Sterimol/B3: 5.25184
  Sterimol/B4: 9.14547  Sterimol/L: 13.7725 
 
 Surface and Volume Properties
  Accessible surface: 600.908  Positive charged surface: 371.695  Negative charged surface: 229.213  Volume: 341.125
  Hydrophobic surface: 501.109  Hydrophilic surface: 99.799
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.