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PUBCHEM-ZINC06351630

 MMsINC code: MMs03681678
Type: Neutral
Formula: C22H26ClNO4
SMILES:   Clc1cc(C(N2CCCCC2C(O)=O)c2cc(OCC)ccc2)c(OC)cc1
InChI:   InChI=1/C22H26ClNO4/c1-3-28-17-8-6-7-15(13-17)21(18-14-16(23)10-11-20(18)27-2)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)=118.102 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.906 g/mol  logS: -4.93648  SlogP: 4.8713  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.219305  Sterimol/B1: 3.82392  Sterimol/B2: 5.79868  Sterimol/B3: 5.99259
  Sterimol/B4: 6.49245  Sterimol/L: 15.1158 
 
 Surface and Volume Properties
  Accessible surface: 649.805  Positive charged surface: 429.963  Negative charged surface: 219.842  Volume: 381.875
  Hydrophobic surface: 554.388  Hydrophilic surface: 95.417
 
 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.