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PUBCHEM-ZINC03751362

 MMsINC code: MMs03070130
Type: Neutral
Formula: C22H26ClNO3
SMILES:   Clc1cc(C(N2CCCCC2C(O)=O)c2cc(ccc2)C)c(OCC)cc1
InChI:   InChI=1/C22H26ClNO3/c1-3-27-20-11-10-17(23)14-18(20)21(16-8-6-7-15(2)13-16)24-12-5-4-9-19(24)22(25)26/h6-8,10-11,13-14,19,21H,3-5,9,12H2,1-2H3,(H,25,26)/t19-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.39 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.907 g/mol  logS: -5.36002  SlogP: 5.17112  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.438884  Sterimol/B1: 2.23848  Sterimol/B2: 5.05268  Sterimol/B3: 7.0986
  Sterimol/B4: 8.87529  Sterimol/L: 12.4801 
 
 Surface and Volume Properties
  Accessible surface: 631.333  Positive charged surface: 395.388  Negative charged surface: 235.945  Volume: 370.25
  Hydrophobic surface: 553.874  Hydrophilic surface: 77.459
 
 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


MMs03070131
PUBCHEM-ZINC03751362