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CHEMBRIDGE-ZINC00454827

 MMsINC code: MMs00620266
Type: Neutral
Formula: C13H13NO3
SMILES:   Oc1cn(c(C)c1C(OC)=O)-c1ccccc1
InChI:   InChI=1/C13H13NO3/c1-9-12(13(16)17-2)11(15)8-14(9)10-6-4-3-5-7-10/h3-8,15H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.2371 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.251 g/mol  logS: -1.87914  SlogP: 2.27792  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0737921  Sterimol/B1: 1.969  Sterimol/B2: 3.15202  Sterimol/B3: 3.1629
  Sterimol/B4: 6.47451  Sterimol/L: 14.2366 
 
 Surface and Volume Properties
  Accessible surface: 459.451  Positive charged surface: 280.928  Negative charged surface: 178.523  Volume: 223.375
  Hydrophobic surface: 352.247  Hydrophilic surface: 107.204
 
 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.