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ASINEX-ZINC04892790

 MMsINC code: MMs00396520
Type: Neutral
Formula: C18H21NO5
SMILES:   O(CCNC(=O)c1cc(OC)cc(OC)c1)c1ccc(OC)cc1
InChI:   InChI=1/C18H21NO5/c1-21-14-4-6-15(7-5-14)24-9-8-19-18(20)13-10-16(22-2)12-17(11-13)23-3/h4-7,10-12H,8-9H2,1-3H3,(H,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.0351 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.368 g/mol  logS: -3.52687  SlogP: 2.5212  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0331362  Sterimol/B1: 2.394  Sterimol/B2: 4.33327  Sterimol/B3: 4.6257
  Sterimol/B4: 6.57235  Sterimol/L: 20.0485 
 
 Surface and Volume Properties
  Accessible surface: 630.596  Positive charged surface: 466.485  Negative charged surface: 164.111  Volume: 319.25
  Hydrophobic surface: 553.265  Hydrophilic surface: 77.331
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.