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NCID-ZINC05439587

 MMsINC code: MMs02462915
Type: Neutral
Formula: C23H27NO6
SMILES:   O(C)c1c(OC)cc(cc1OC)\C=C/C(=O)NCC1Cc2c1cc(OC)c(OC)c2
InChI:   InChI=1/C23H27NO6/c1-26-18-11-15-10-16(17(15)12-19(18)27-2)13-24-22(25)7-6-14-8-20(28-3)23(30-5)21(9-14)29-4/h6-9,11-12,16H,10,13H2,1-5H3,(H,24,25)/b7-6-/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=160.338 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.47 g/mol  logS: -4.17653  SlogP: 3.19887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125735  Sterimol/B1: 2.72237  Sterimol/B2: 3.39365  Sterimol/B3: 6.98698
  Sterimol/B4: 7.09057  Sterimol/L: 19.0148 
 
 Surface and Volume Properties
  Accessible surface: 732.05  Positive charged surface: 558.276  Negative charged surface: 122.674  Volume: 401.75
  Hydrophobic surface: 664.358  Hydrophilic surface: 67.692
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.