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NCID-ZINC01723138

 MMsINC code: MMs02347452
Type: Neutral
Formula: C13H15NO2
SMILES:   OC(=O)c1ccc(N(CC=C)CC=C)cc1
InChI:   InChI=1/C13H15NO2/c1-3-9-14(10-4-2)12-7-5-11(6-8-12)13(15)16/h3-8H,1-2,9-10H2,(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.5541 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.268 g/mol  logS: -2.27415  SlogP: 2.5632  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0910461  Sterimol/B1: 2.20864  Sterimol/B2: 2.50714  Sterimol/B3: 3.42168
  Sterimol/B4: 8.93161  Sterimol/L: 11.885 
 
 Surface and Volume Properties
  Accessible surface: 449.921  Positive charged surface: 260.429  Negative charged surface: 189.492  Volume: 226
  Hydrophobic surface: 248.994  Hydrophilic surface: 200.927
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02347453
NCID-ZINC01723138