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ASINEX-ZINC03004787

MMsINC code: MMs00283215

Type: Neutral
Formula: C19H17NO3
SMILES:   o1cccc1C(=O)NCCOc1ccccc1-c1ccccc1
InChI:   InChI=1/C19H17NO3/c21-19(18-11-6-13-22-18)20-12-14-23-17-10-5-4-9-16(17)15-7-2-1-3-8-15/h1-11,13H,12,14H2,(H,20,21)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=71.3062 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.349 g/mol  logS: -5.55368  SlogP: 3.7554  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115725  Sterimol/B1: 2.43465  Sterimol/B2: 3.19598  Sterimol/B3: 5.03436
  Sterimol/B4: 8.62669  Sterimol/L: 15.4254 
 
 Surface and Volume Properties
  Accessible surface: 565.296  Positive charged surface: 314.373  Negative charged surface: 246.137  Volume: 305.125
  Hydrophobic surface: 516.799  Hydrophilic surface: 48.497
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.