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PUBCHEM-ZINC00343729

 MMsINC code: MMs02659793
Type: Neutral
Formula: C12H15NO2
SMILES:   O(CC=C(C)C)C(=O)Nc1ccccc1
InChI:   InChI=1/C12H15NO2/c1-10(2)8-9-15-12(14)13-11-6-4-3-5-7-11/h3-8H,9H2,1-2H3,(H,13,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.8363 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.257 g/mol  logS: -2.82082  SlogP: 3.2013  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0423469  Sterimol/B1: 2.24252  Sterimol/B2: 2.70532  Sterimol/B3: 4.18484
  Sterimol/B4: 4.76229  Sterimol/L: 15.4821 
 
 Surface and Volume Properties
  Accessible surface: 457.326  Positive charged surface: 286.681  Negative charged surface: 170.645  Volume: 213.5
  Hydrophobic surface: 375.085  Hydrophilic surface: 82.241
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.