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ACROSORGANICS-ZINC00169791

 MMsINC code: MMs00006448
Type: Neutral
Formula: C10H13NO2
SMILES:   OC(=O)CC(N)c1ccc(cc1)C
InChI:   InChI=1/C10H13NO2/c1-7-2-4-8(5-3-7)9(11)6-10(12)13/h2-5,9H,6,11H2,1H3,(H,12,13)/t9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.8763 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.219 g/mol  logS: -1.40148  SlogP: 1.56502  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0839202  Sterimol/B1: 2.86036  Sterimol/B2: 3.53638  Sterimol/B3: 3.62766
  Sterimol/B4: 3.72724  Sterimol/L: 12.9985 
 
 Surface and Volume Properties
  Accessible surface: 392.521  Positive charged surface: 236.286  Negative charged surface: 156.235  Volume: 179.125
  Hydrophobic surface: 253.549  Hydrophilic surface: 138.972
 
 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.