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CHEMBRIDGE-ZINC04828193

 MMsINC code: MMs00794354
Type: Neutral
Formula: C28H27NO3
SMILES:   O(C(CC)C(=O)NC(c1ccc(OC)cc1)c1ccccc1)c1cc2c(cc1)cccc2
InChI:   InChI=1/C28H27NO3/c1-3-26(32-25-18-13-20-9-7-8-12-23(20)19-25)28(30)29-27(21-10-5-4-6-11-21)22-14-16-24(31-2)17-15-22/h4-19,26-27H,3H2,1-2H3,(H,29,30)/t26-,27+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.005 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.528 g/mol  logS: -7.60087  SlogP: 6.0071  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0903628  Sterimol/B1: 2.52173  Sterimol/B2: 6.32508  Sterimol/B3: 6.65789
  Sterimol/B4: 6.99197  Sterimol/L: 19.3013 
 
 Surface and Volume Properties
  Accessible surface: 727.243  Positive charged surface: 441.305  Negative charged surface: 278.248  Volume: 428
  Hydrophobic surface: 659.903  Hydrophilic surface: 67.34
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.