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PUBCHEM-ZINC01843448

MMsINC code: MMs02822524

Type: Neutral
Formula: C10H13NO2
SMILES:   OCCc1ccccc1NC(=O)C
InChI:   InChI=1/C10H13NO2/c1-8(13)11-10-5-3-2-4-9(10)6-7-12/h2-5,12H,6-7H2,1H3,(H,11,13)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=45.7106 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.219 g/mol  logS: -1.42682  SlogP: 1.17977  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0854598  Sterimol/B1: 2.68892  Sterimol/B2: 2.82465  Sterimol/B3: 4.93355
  Sterimol/B4: 5.84246  Sterimol/L: 10.7614 
 
 Surface and Volume Properties
  Accessible surface: 390.043  Positive charged surface: 249.802  Negative charged surface: 140.24  Volume: 181
  Hydrophobic surface: 300.008  Hydrophilic surface: 90.035
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.