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MAYBRIDGE-ZINC00128969

 MMsINC code: MMs02136850
Type: Neutral
Formula: C11H15NO
SMILES:   O\N=C(\C)/c1ccc(cc1)CCC
InChI:   InChI=1/C11H15NO/c1-3-4-10-5-7-11(8-6-10)9(2)12-13/h5-8,13H,3-4H2,1-2H3/b12-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.6714 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.247 g/mol  logS: -3.01673  SlogP: 2.83727  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0400508  Sterimol/B1: 2.45411  Sterimol/B2: 3.20406  Sterimol/B3: 3.58323
  Sterimol/B4: 3.69489  Sterimol/L: 13.7103 
 
 Surface and Volume Properties
  Accessible surface: 414.557  Positive charged surface: 265.636  Negative charged surface: 148.92  Volume: 194.125
  Hydrophobic surface: 314.557  Hydrophilic surface: 100
 
 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.