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IBS-ZINC00531475

 MMsINC code: MMs01747924
Type: Neutral
Formula: C14H17NO2
SMILES:   Oc1ccccc1N\C=C/1\CCCC(C)C\1=O
InChI:   InChI=1/C14H17NO2/c1-10-5-4-6-11(14(10)17)9-15-12-7-2-3-8-13(12)16/h2-3,7-10,15-16H,4-6H2,1H3/b11-9+/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.9431 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: 0.0282198  Sterimol/B1: 2.51956  Sterimol/B2: 2.62862  Sterimol/B3: 3.41981
  Sterimol/B4: 5.90782  Sterimol/L: 14.5789 
 
 Surface and Volume Properties
  Accessible surface: 461.084  Positive charged surface: 291.057  Negative charged surface: 170.027  Volume: 232.75
  Hydrophobic surface: 362.47  Hydrophilic surface: 98.614
 
 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


MMs01747925
IBS-ZINC00531475