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NCID-ZINC05081201

 MMsINC code: MMs02437593
Type: Neutral
Formula: C11H13NO
SMILES:   O\N=C(\CCC=C)/c1ccccc1
InChI:   InChI=1/C11H13NO/c1-2-3-9-11(12-13)10-7-5-4-6-8-10/h2,4-8,13H,1,3,9H2/b12-11+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.0203 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 175.231 g/mol  logS: -2.39198  SlogP: 2.8311  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0534515  Sterimol/B1: 2.12093  Sterimol/B2: 3.32702  Sterimol/B3: 3.37222
  Sterimol/B4: 6.09036  Sterimol/L: 12.7817 
 
 Surface and Volume Properties
  Accessible surface: 401.213  Positive charged surface: 233.094  Negative charged surface: 168.119  Volume: 189.375
  Hydrophobic surface: 283.042  Hydrophilic surface: 118.171
 
 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.