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MMsINC code: MMs01664481

Type: Neutral
Formula: C₁₃H₁₅NO₂

SMILES:

O(CCC)c1cc(O)c(cc1)\C=N\CC#C

InChI:

InChI=1/C13H15NO2/c1-3-7-14-10-11-5-6-12(9-13(11)15)16-8-4-2/h1,5-6,9-10,15H,4,7-8H2,2H3/b14-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.746 kcal/mol

Physical Properties
Molecular Weight: 217.268 g/mol	logS: -2.62182	SlogP: 2.23311	Reactive groups: 0

Topological Properties
Globularity: 0.0327772	Sterimol/B1: 3.31637	Sterimol/B2: 3.39494	Sterimol/B3: 3.42739
Sterimol/B4: 4.32871	Sterimol/L: 17.0091

Surface and Volume Properties
Accessible surface: 494.744	Positive charged surface: 314.723	Negative charged surface: 180.021	Volume: 228.75
Hydrophobic surface: 380.266	Hydrophilic surface: 114.478

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: no related molecules available.