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PUBCHEM-ZINC03093797

MMsINC code: MMs02992557

Type: Neutral
Formula: C11H15NO3
SMILES:   O(C)c1cc(ccc1)C(=O)NCCOC
InChI:   InChI=1/C11H15NO3/c1-14-7-6-12-11(13)9-4-3-5-10(8-9)15-2/h3-5,8H,6-7H2,1-2H3,(H,12,13)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=47.574 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.245 g/mol  logS: -1.72403  SlogP: 1.0714  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0225098  Sterimol/B1: 2.33707  Sterimol/B2: 2.89531  Sterimol/B3: 3.36588
  Sterimol/B4: 5.50806  Sterimol/L: 15.6348 
 
 Surface and Volume Properties
  Accessible surface: 451.122  Positive charged surface: 344.819  Negative charged surface: 106.303  Volume: 208.5
  Hydrophobic surface: 391.298  Hydrophilic surface: 59.824
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.