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COMGENEX-ZINC06663357

 MMsINC code: MMs01176488
Type: Neutral
Formula: C19H19NO4
SMILES:   O1CC(CC1)C(=O)N(Cc1cc2OCOc2cc1)c1ccccc1
InChI:   InChI=1/C19H19NO4/c21-19(15-8-9-22-12-15)20(16-4-2-1-3-5-16)11-14-6-7-17-18(10-14)24-13-23-17/h1-7,10,15H,8-9,11-13H2/t15-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.0407 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.364 g/mol  logS: -3.45371  SlogP: 3.2514  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.197765  Sterimol/B1: 2.43327  Sterimol/B2: 3.57084  Sterimol/B3: 4.86454
  Sterimol/B4: 8.4975  Sterimol/L: 14.0009 
 
 Surface and Volume Properties
  Accessible surface: 549.681  Positive charged surface: 387.856  Negative charged surface: 161.826  Volume: 309.75
  Hydrophobic surface: 451.885  Hydrophilic surface: 97.796
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.