MMsINC Database Search


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MMsINC code: MMs03724440

Type: Neutral
Formula: C₁₆H₁₃NO₂

SMILES:

o1c2c(nc1\C=C\c1ccccc1OC)cccc2

InChI:

InChI=1/C16H13NO2/c1-18-14-8-4-2-6-12(14)10-11-16-17-13-7-3-5-9-15(13)19-16/h2-11H,1H3/b11-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.5636 kcal/mol

Physical Properties
Molecular Weight: 251.285 g/mol	logS: -4.14437	SlogP: 4.0068	Reactive groups: 0

Topological Properties
Globularity: 0.00295451	Sterimol/B1: 2.37216	Sterimol/B2: 2.37694	Sterimol/B3: 2.49908
Sterimol/B4: 7.48042	Sterimol/L: 15.9958

Surface and Volume Properties
Accessible surface: 505.743	Positive charged surface: 303.282	Negative charged surface: 202.46	Volume: 249
Hydrophobic surface: 455.899	Hydrophilic surface: 49.844

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.