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ENAMINE-ZINC02645535

 MMsINC code: MMs01271880
Type: Neutral
Formula: C25H27NO5
SMILES:   O(Cc1ccccc1)c1ccc(cc1OC)\C=N\OCCOc1ccc(OCC)cc1
InChI:   InChI=1/C25H27NO5/c1-3-28-22-10-12-23(13-11-22)29-15-16-31-26-18-21-9-14-24(25(17-21)27-2)30-19-20-7-5-4-6-8-20/h4-14,17-18H,3,15-16,19H2,1-2H3/b26-18+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.578 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.493 g/mol  logS: -5.70951  SlogP: 5.3688  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0208745  Sterimol/B1: 3.28185  Sterimol/B2: 4.13805  Sterimol/B3: 4.23493
  Sterimol/B4: 5.90467  Sterimol/L: 27.4534 
 
 Surface and Volume Properties
  Accessible surface: 818.373  Positive charged surface: 561.237  Negative charged surface: 257.136  Volume: 421.875
  Hydrophobic surface: 732.663  Hydrophilic surface: 85.71
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.