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AURORAFEINCHEMIE-ZINC03957584

 MMsINC code: MMs00459041
Type: Neutral
Formula: C13H13NO2
SMILES:   O(CC=C)C1=CC(=O)N(c2c1cccc2)C
InChI:   InChI=1/C13H13NO2/c1-3-8-16-12-9-13(15)14(2)11-7-5-4-6-10(11)12/h3-7,9H,1,8H2,2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.6908 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.252 g/mol  logS: -2.69184  SlogP: 2.2065  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0224758  Sterimol/B1: 2.53543  Sterimol/B2: 2.67607  Sterimol/B3: 3.04294
  Sterimol/B4: 7.3766  Sterimol/L: 13.1098 
 
 Surface and Volume Properties
  Accessible surface: 436.321  Positive charged surface: 269.852  Negative charged surface: 166.469  Volume: 215.25
  Hydrophobic surface: 330.047  Hydrophilic surface: 106.274
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.