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PUBCHEM-ZINC04202380

MMsINC code: MMs03098753

Type: Neutral
Formula: C11H15NO2
SMILES:   OC(=O)C(N)CC(C)c1ccccc1
InChI:   InChI=1/C11H15NO2/c1-8(7-10(12)11(13)14)9-5-3-2-4-6-9/h2-6,8,10H,7,12H2,1H3,(H,13,14)/t8-,10+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=43.0536 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.246 g/mol  logS: -1.8241  SlogP: 1.5921  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.326313  Sterimol/B1: 2.18349  Sterimol/B2: 3.21319  Sterimol/B3: 4.18198
  Sterimol/B4: 6.48083  Sterimol/L: 11.3196 
 
 Surface and Volume Properties
  Accessible surface: 409.492  Positive charged surface: 260.572  Negative charged surface: 148.921  Volume: 198.5
  Hydrophobic surface: 249.384  Hydrophilic surface: 160.108
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.