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NCID-ZINC04963883

 MMsINC code: MMs02420533
Type: Neutral
Formula: C11H15NO
SMILES:   O\N=C(\CCCC)/c1ccccc1
InChI:   InChI=1/C11H15NO/c1-2-3-9-11(12-13)10-7-5-4-6-8-10/h4-8,13H,2-3,9H2,1H3/b12-11+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.8802 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.247 g/mol  logS: -2.74458  SlogP: 3.0551  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0800775  Sterimol/B1: 2.12413  Sterimol/B2: 3.20913  Sterimol/B3: 3.83943
  Sterimol/B4: 6.64273  Sterimol/L: 12.492 
 
 Surface and Volume Properties
  Accessible surface: 420.071  Positive charged surface: 262.446  Negative charged surface: 157.626  Volume: 196.5
  Hydrophobic surface: 326.375  Hydrophilic surface: 93.696
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.