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MMsINC code: MMs01747993

Type: Neutral
Formula: C₁₃H₁₅NO₂

SMILES:

Oc1ccc(cc1N\C=C/1\CCCC\1=O)C

InChI:

InChI=1/C13H15NO2/c1-9-5-6-13(16)11(7-9)14-8-10-3-2-4-12(10)15/h5-8,14,16H,2-4H2,1H3/b10-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.479 kcal/mol

Physical Properties
Molecular Weight: 217.268 g/mol	logS: -2.02127	SlogP: 2.74942	Reactive groups: 1

Topological Properties
Globularity: 0.0216272	Sterimol/B1: 2.17803	Sterimol/B2: 2.67322	Sterimol/B3: 2.85936
Sterimol/B4: 6.89336	Sterimol/L: 13.4857

Surface and Volume Properties
Accessible surface: 450.743	Positive charged surface: 282.537	Negative charged surface: 168.206	Volume: 218.75
Hydrophobic surface: 364.812	Hydrophilic surface: 85.931

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

MMs01747994
IBS-ZINC00531673