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PUBCHEM-ZINC05980509

 MMsINC code: MMs03475802
Type: Neutral
Formula: C22H26ClNO4
SMILES:   Clc1cc(C(N2CC(CCC2)C(O)=O)c2cc(OC)ccc2)c(OCC)cc1
InChI:   InChI=1/C22H26ClNO4/c1-3-28-20-10-9-17(23)13-19(20)21(15-6-4-8-18(12-15)27-2)24-11-5-7-16(14-24)22(25)26/h4,6,8-10,12-13,16,21H,3,5,7,11,14H2,1-2H3,(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)=89.3317 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: 0.220099  Sterimol/B1: 2.36598  Sterimol/B2: 5.18865  Sterimol/B3: 7.66349
  Sterimol/B4: 7.78377  Sterimol/L: 14.1857 
 
 Surface and Volume Properties
  Accessible surface: 653.376  Positive charged surface: 424.811  Negative charged surface: 228.565  Volume: 382.25
  Hydrophobic surface: 533.4  Hydrophilic surface: 119.976
 
 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.