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MAYBRIDGE-ZINC04368234

MMsINC code: MMs02171753

Type: Neutral
Formula: C11H15NO
SMILES:   O\N=C(/C(CC)C)\c1ccccc1
InChI:   InChI=1/C11H15NO/c1-3-9(2)11(12-13)10-7-5-4-6-8-10/h4-9,13H,3H2,1-2H3/b12-11-/t9-/m0/s1

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=59.1509 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.247 g/mol  logS: -2.43113  SlogP: 2.911  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103486  Sterimol/B1: 2.4979  Sterimol/B2: 3.57333  Sterimol/B3: 3.84064
  Sterimol/B4: 5.52542  Sterimol/L: 12.5261 
 
 Surface and Volume Properties
  Accessible surface: 399.186  Positive charged surface: 258.664  Negative charged surface: 140.522  Volume: 192
  Hydrophobic surface: 299.656  Hydrophilic surface: 99.53
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.