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ASINEX-ZINC02066634

 MMsINC code: MMs00262740
Type: Neutral
Formula: C17H19NO4
SMILES:   O1CCOC12CC1C(CC2)C(=O)N(Cc2ccccc2)C1=O
InChI:   InChI=1/C17H19NO4/c19-15-13-6-7-17(21-8-9-22-17)10-14(13)16(20)18(15)11-12-4-2-1-3-5-12/h1-5,13-14H,6-11H2/t13-,14+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.7944 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.342 g/mol  logS: -2.71836  SlogP: 1.9812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.209816  Sterimol/B1: 2.46916  Sterimol/B2: 3.47714  Sterimol/B3: 5.05636
  Sterimol/B4: 6.95506  Sterimol/L: 12.9495 
 
 Surface and Volume Properties
  Accessible surface: 504.881  Positive charged surface: 346.841  Negative charged surface: 158.041  Volume: 283
  Hydrophobic surface: 423.782  Hydrophilic surface: 81.099
 
 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.