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IBS-ZINC01883394

 MMsINC code: MMs01779711
Type: Neutral
Formula: C14H19NO2
SMILES:   O(CCCN(C)C)C(=O)\C=C\c1ccccc1
InChI:   InChI=1/C14H19NO2/c1-15(2)11-6-12-17-14(16)10-9-13-7-4-3-5-8-13/h3-5,7-10H,6,11-12H2,1-2H3/b10-9+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.4641 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.311 g/mol  logS: -2.37209  SlogP: 2.1947  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0156338  Sterimol/B1: 2.34104  Sterimol/B2: 3.51171  Sterimol/B3: 3.65789
  Sterimol/B4: 4.46144  Sterimol/L: 18.2139 
 
 Surface and Volume Properties
  Accessible surface: 519.369  Positive charged surface: 365.723  Negative charged surface: 153.646  Volume: 249.75
  Hydrophobic surface: 473.514  Hydrophilic surface: 45.855
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs01779712
IBS-ZINC01883394