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NIH-ZINC06499007

 MMsINC code: MMs02538015
Type: Neutral
Formula: C14H17NO2
SMILES:   Oc1ccc(N\C=C\2/CCCC(C)C/2=O)cc1
InChI:   InChI=1/C14H17NO2/c1-10-3-2-4-11(14(10)17)9-15-12-5-7-13(16)8-6-12/h5-10,15-16H,2-4H2,1H3/b11-9+/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.0366 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.295 g/mol  logS: -2.26434  SlogP: 3.0771  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0268048  Sterimol/B1: 2.46386  Sterimol/B2: 2.5129  Sterimol/B3: 3.44547
  Sterimol/B4: 5.97203  Sterimol/L: 15.1052 
 
 Surface and Volume Properties
  Accessible surface: 465.604  Positive charged surface: 294.42  Negative charged surface: 171.184  Volume: 233.375
  Hydrophobic surface: 356.724  Hydrophilic surface: 108.88
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02538016
NIH-ZINC06499007