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PUBCHEM-ZINC06225432

 MMsINC code: MMs03620446
Type: Neutral
Formula: C22H26ClNO3
SMILES:   Clc1cc(C(N2CCC(CC2)C(O)=O)c2ccc(cc2)CC)c(OC)cc1
InChI:   InChI=1/C22H26ClNO3/c1-3-15-4-6-16(7-5-15)21(19-14-18(23)8-9-20(19)27-2)24-12-10-17(11-13-24)22(25)26/h4-9,14,17,21H,3,10-13H2,1-2H3,(H,25,26)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.354 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.907 g/mol  logS: -5.10274  SlogP: 4.89247  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.176601  Sterimol/B1: 3.08372  Sterimol/B2: 4.90969  Sterimol/B3: 5.31699
  Sterimol/B4: 8.70831  Sterimol/L: 16.2334 
 
 Surface and Volume Properties
  Accessible surface: 649.204  Positive charged surface: 418.927  Negative charged surface: 230.277  Volume: 374
  Hydrophobic surface: 533.809  Hydrophilic surface: 115.395
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.