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PUBCHEM-ZINC03760076

 MMsINC code: MMs03073083
Type: Neutral
Formula: C22H26ClNO4
SMILES:   Clc1cc(C(N2CC(CCC2)C(O)=O)c2ccccc2OCC)c(OC)cc1
InChI:   InChI=1/C22H26ClNO4/c1-3-28-20-9-5-4-8-17(20)21(18-13-16(23)10-11-19(18)27-2)24-12-6-7-15(14-24)22(25)26/h4-5,8-11,13,15,21H,3,6-7,12,14H2,1-2H3,(H,25,26)/t15-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.408 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.906 g/mol  logS: -4.49119  SlogP: 4.7288  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.320509  Sterimol/B1: 3.89978  Sterimol/B2: 6.64508  Sterimol/B3: 7.02876
  Sterimol/B4: 7.43048  Sterimol/L: 13.5694 
 
 Surface and Volume Properties
  Accessible surface: 636.565  Positive charged surface: 402.127  Negative charged surface: 234.438  Volume: 379.625
  Hydrophobic surface: 525.462  Hydrophilic surface: 111.103
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.