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ASINEX-ZINC02066631

 MMsINC code: MMs00262737
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+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.2675 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: 0.0903973  Sterimol/B1: 3.29502  Sterimol/B2: 3.52847  Sterimol/B3: 4.3264
  Sterimol/B4: 4.95493  Sterimol/L: 15.5131 
 
 Surface and Volume Properties
  Accessible surface: 512.412  Positive charged surface: 352.72  Negative charged surface: 159.693  Volume: 282.875
  Hydrophobic surface: 442.94  Hydrophilic surface: 69.472
 
 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.