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ASINEX-ZINC01771299

MMsINC code: MMs00256657

Type: Neutral
Formula: C22H21NO6
SMILES:   O1c2c(ccc(OCC(=O)Nc3cc(ccc3)C(OCCC)=O)c2)C(=CC1=O)C
InChI:   InChI=1/C22H21NO6/c1-3-9-27-22(26)15-5-4-6-16(11-15)23-20(24)13-28-17-7-8-18-14(2)10-21(25)29-19(18)12-17/h4-8,10-12H,3,9,13H2,1-2H3,(H,23,24)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=114.941 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.411 g/mol  logS: -6.05892  SlogP: 3.5932  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0119672  Sterimol/B1: 3.02877  Sterimol/B2: 3.04163  Sterimol/B3: 3.1872
  Sterimol/B4: 8.49926  Sterimol/L: 22.6055 
 
 Surface and Volume Properties
  Accessible surface: 709.905  Positive charged surface: 431.95  Negative charged surface: 277.955  Volume: 368.125
  Hydrophobic surface: 527.015  Hydrophilic surface: 182.89
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.