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COMGENEX-ZINC06727817

MMsINC code: MMs01196062

Type: Neutral
Formula: C23H27NO4
SMILES:   O1CCCC1C(=O)N(Cc1cc2OCOc2cc1)C(CCc1ccccc1)C
InChI:   InChI=1/C23H27NO4/c1-17(9-10-18-6-3-2-4-7-18)24(23(25)21-8-5-13-26-21)15-19-11-12-20-22(14-19)28-16-27-20/h2-4,6-7,11-12,14,17,21H,5,8-10,13,15-16H2,1H3/t17-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=112.419 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.472 g/mol  logS: -4.43349  SlogP: 4.21057  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0883976  Sterimol/B1: 2.16371  Sterimol/B2: 3.36956  Sterimol/B3: 5.36166
  Sterimol/B4: 8.52438  Sterimol/L: 17.5063 
 
 Surface and Volume Properties
  Accessible surface: 642.525  Positive charged surface: 414.571  Negative charged surface: 227.954  Volume: 379.125
  Hydrophobic surface: 529.374  Hydrophilic surface: 113.151
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.