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ASINEX-ZINC00279446

 MMsINC code: MMs00106831
Type: Neutral
Formula: C15H17NO3
SMILES:   Oc1cc2c(n(CC=C)c(C)c2C(OCC)=O)cc1
InChI:   InChI=1/C15H17NO3/c1-4-8-16-10(3)14(15(18)19-5-2)12-9-11(17)6-7-13(12)16/h4,6-7,9,17H,1,5,8H2,2-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.1175 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.305 g/mol  logS: -2.7254  SlogP: 3.28442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112769  Sterimol/B1: 2.57876  Sterimol/B2: 4.01959  Sterimol/B3: 4.98523
  Sterimol/B4: 7.02038  Sterimol/L: 13.9642 
 
 Surface and Volume Properties
  Accessible surface: 512.86  Positive charged surface: 308.839  Negative charged surface: 198.321  Volume: 260.125
  Hydrophobic surface: 347.537  Hydrophilic surface: 165.323
 
 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.