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MMsINC code: MMs00551733

Type: Neutral
Formula: C₁₅H₁₃NO₂

SMILES:

OC(=O)\C(=C/c1ccc(N)cc1)\c1ccccc1

InChI:

InChI=1/C15H13NO2/c16-13-8-6-11(7-9-13)10-14(15(17)18)12-4-2-1-3-5-12/h1-10H,16H2,(H,17,18)/b14-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.0491 kcal/mol

Physical Properties
Molecular Weight: 239.274 g/mol	logS: -3.35847	SlogP: 2.894	Reactive groups: 0

Topological Properties
Globularity: 0.143797	Sterimol/B1: 2.55449	Sterimol/B2: 3.39377	Sterimol/B3: 3.80075
Sterimol/B4: 7.85184	Sterimol/L: 12.7289

Surface and Volume Properties
Accessible surface: 450.247	Positive charged surface: 276.547	Negative charged surface: 173.7	Volume: 235.25
Hydrophobic surface: 297.734	Hydrophilic surface: 152.513

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00551734
CHEMBLOCK-ZINC04455988