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ASINEX-ZINC00779478

 MMsINC code: MMs00159332
Type: Neutral
Formula: C28H31NO5
SMILES:   O1c2cc(ccc2OC1)C(CCN(Cc1cc(OC)c(OC)cc1)C(=O)CC)c1ccccc1
InChI:   InChI=1/C28H31NO5/c1-4-28(30)29(18-20-10-12-24(31-2)26(16-20)32-3)15-14-23(21-8-6-5-7-9-21)22-11-13-25-27(17-22)34-19-33-25/h5-13,16-17,23H,4,14-15,18-19H2,1-3H3/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.415 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 461.558 g/mol  logS: -5.36361  SlogP: 5.6597  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0676888  Sterimol/B1: 2.17214  Sterimol/B2: 3.11943  Sterimol/B3: 4.94945
  Sterimol/B4: 11.5563  Sterimol/L: 19.6313 
 
 Surface and Volume Properties
  Accessible surface: 768.855  Positive charged surface: 547.123  Negative charged surface: 221.733  Volume: 457.75
  Hydrophobic surface: 642.255  Hydrophilic surface: 126.6
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.