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ASINEX-ZINC04914261

 MMsINC code: MMs00404285
Type: Neutral
Formula: C25H27NO5
SMILES:   O(C)c1ccc(OC)cc1C1CC(=O)C2=C(NC(=O)CC2c2ccc(OCC)cc2)C1
InChI:   InChI=1/C25H27NO5/c1-4-31-17-7-5-15(6-8-17)20-14-24(28)26-21-11-16(12-22(27)25(20)21)19-13-18(29-2)9-10-23(19)30-3/h5-10,13,16,20H,4,11-12,14H2,1-3H3,(H,26,28)/t16-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.383 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.493 g/mol  logS: -4.50507  SlogP: 4.1068  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0792825  Sterimol/B1: 2.71795  Sterimol/B2: 4.29472  Sterimol/B3: 4.78925
  Sterimol/B4: 9.21669  Sterimol/L: 19.4563 
 
 Surface and Volume Properties
  Accessible surface: 709.628  Positive charged surface: 501.804  Negative charged surface: 207.824  Volume: 406.25
  Hydrophobic surface: 573.829  Hydrophilic surface: 135.799
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.