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PUBCHEM-ZINC06155954

 MMsINC code: MMs03567859
Type: Neutral
Formula: C20H22ClNO3
SMILES:   Clc1cc(ccc1)C(N1CCCC1C(O)=O)c1cc(OCC)ccc1
InChI:   InChI=1/C20H22ClNO3/c1-2-25-17-9-4-7-15(13-17)19(14-6-3-8-16(21)12-14)22-11-5-10-18(22)20(23)24/h3-4,6-9,12-13,18-19H,2,5,10-11H2,1H3,(H,23,24)/t18-,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.1523 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.853 g/mol  logS: -4.68433  SlogP: 4.4726  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147939  Sterimol/B1: 2.53561  Sterimol/B2: 5.96322  Sterimol/B3: 6.07377
  Sterimol/B4: 6.1706  Sterimol/L: 15.6526 
 
 Surface and Volume Properties
  Accessible surface: 598.633  Positive charged surface: 368.557  Negative charged surface: 230.076  Volume: 342.75
  Hydrophobic surface: 507.292  Hydrophilic surface: 91.341
 
 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.