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PUBCHEM-ZINC03750513

 MMsINC code: MMs03069911
Type: Neutral
Formula: C22H26ClNO3
SMILES:   Clc1cc(C(N2CC(CCC2)C(O)=O)c2ccccc2C)c(OCC)cc1
InChI:   InChI=1/C22H26ClNO3/c1-3-27-20-11-10-17(23)13-19(20)21(18-9-5-4-7-15(18)2)24-12-6-8-16(14-24)22(25)26/h4-5,7,9-11,13,16,21H,3,6,8,12,14H2,1-2H3,(H,25,26)/t16-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.0406 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.907 g/mol  logS: -4.91473  SlogP: 5.02862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.324575  Sterimol/B1: 2.23706  Sterimol/B2: 2.9214  Sterimol/B3: 8.63144
  Sterimol/B4: 8.83851  Sterimol/L: 13.4747 
 
 Surface and Volume Properties
  Accessible surface: 621.971  Positive charged surface: 374.199  Negative charged surface: 247.772  Volume: 374.375
  Hydrophobic surface: 509.824  Hydrophilic surface: 112.147
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.