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CHEMBLOCK-ZINC00166355

 MMsINC code: MMs00501961
Type: Neutral
Formula: C11H15NO2
SMILES:   OC(=O)CC(N)c1ccc(cc1)CC
InChI:   InChI=1/C11H15NO2/c1-2-8-3-5-9(6-4-8)10(12)7-11(13)14/h3-6,10H,2,7,12H2,1H3,(H,13,14)/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.8741 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.246 g/mol  logS: -1.9167  SlogP: 1.81897  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101803  Sterimol/B1: 2.32838  Sterimol/B2: 2.78483  Sterimol/B3: 4.00374
  Sterimol/B4: 4.21923  Sterimol/L: 13.8538 
 
 Surface and Volume Properties
  Accessible surface: 415.728  Positive charged surface: 261.065  Negative charged surface: 154.663  Volume: 198.25
  Hydrophobic surface: 257.811  Hydrophilic surface: 157.917
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.