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CHEMBRIDGE-ZINC00943246

 MMsINC code: MMs00646595
Type: Neutral
Formula: C26H23NO3
SMILES:   O(CC(=O)NC(c1c2c(ccc1O)cccc2)c1ccccc1)c1ccccc1C
InChI:   InChI=1/C26H23NO3/c1-18-9-5-8-14-23(18)30-17-24(29)27-26(20-11-3-2-4-12-20)25-21-13-7-6-10-19(21)15-16-22(25)28/h2-16,26,28H,17H2,1H3,(H,27,29)/t26-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.168 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.474 g/mol  logS: -6.82003  SlogP: 5.23392  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.164988  Sterimol/B1: 2.66308  Sterimol/B2: 4.70439  Sterimol/B3: 6.8584
  Sterimol/B4: 7.35951  Sterimol/L: 17.5261 
 
 Surface and Volume Properties
  Accessible surface: 683.377  Positive charged surface: 378.844  Negative charged surface: 295.547  Volume: 391.5
  Hydrophobic surface: 625.063  Hydrophilic surface: 58.314
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 1
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Ions/Tautomers related molecules: no related molecules available.