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PUBCHEM-ZINC04675611

 MMsINC code: MMs03152560
Type: Neutral
Formula: C15H19NO2
SMILES:   Oc1cc(ccc1N\C=C\1/CCCC(C)C/1=O)C
InChI:   InChI=1/C15H19NO2/c1-10-6-7-13(14(17)8-10)16-9-12-5-3-4-11(2)15(12)18/h6-9,11,16-17H,3-5H2,1-2H3/b12-9+/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.3775 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.322 g/mol  logS: -2.73826  SlogP: 3.38552  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0258515  Sterimol/B1: 3.06086  Sterimol/B2: 3.10081  Sterimol/B3: 3.48922
  Sterimol/B4: 5.1407  Sterimol/L: 15.5067 
 
 Surface and Volume Properties
  Accessible surface: 497.761  Positive charged surface: 320.202  Negative charged surface: 177.558  Volume: 250.625
  Hydrophobic surface: 397.844  Hydrophilic surface: 99.917
 
 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


MMs03152561
PUBCHEM-ZINC04675611