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PUBCHEM-ZINC06155867

 MMsINC code: MMs03567775
Type: Neutral
Formula: C21H24ClNO4
SMILES:   Clc1cc(C(N2CCCC2C(O)=O)c2cc(OC)ccc2)c(OCC)cc1
InChI:   InChI=1/C21H24ClNO4/c1-3-27-19-10-9-15(22)13-17(19)20(14-6-4-7-16(12-14)26-2)23-11-5-8-18(23)21(24)25/h4,6-7,9-10,12-13,18,20H,3,5,8,11H2,1-2H3,(H,24,25)/t18-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.299 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.879 g/mol  logS: -4.73471  SlogP: 4.4812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.334878  Sterimol/B1: 2.36201  Sterimol/B2: 2.51937  Sterimol/B3: 7.85104
  Sterimol/B4: 9.5634  Sterimol/L: 13.6887 
 
 Surface and Volume Properties
  Accessible surface: 627.152  Positive charged surface: 413.731  Negative charged surface: 213.421  Volume: 365.875
  Hydrophobic surface: 530.88  Hydrophilic surface: 96.272
 
 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.