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PUBCHEM-ZINC06406074

 MMsINC code: MMs03709803
Type: Neutral
Formula: C20H22ClNO3
SMILES:   Clc1ccccc1C(N1CC(CCC1)C(O)=O)c1ccc(OC)cc1
InChI:   InChI=1/C20H22ClNO3/c1-25-16-10-8-14(9-11-16)19(17-6-2-3-7-18(17)21)22-12-4-5-15(13-22)20(23)24/h2-3,6-11,15,19H,4-5,12-13H2,1H3,(H,23,24)/t15-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.3559 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: 0.163023  Sterimol/B1: 3.01426  Sterimol/B2: 3.8889  Sterimol/B3: 5.70859
  Sterimol/B4: 8.22196  Sterimol/L: 16.0814 
 
 Surface and Volume Properties
  Accessible surface: 590.965  Positive charged surface: 375.558  Negative charged surface: 215.407  Volume: 339
  Hydrophobic surface: 490.021  Hydrophilic surface: 100.944
 
 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.