MMsINC Database Search


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MMsINC code: MMs00128262

Type: Neutral
Formula: C₁₆H₁₃NO₂

SMILES:

OC(=O)c1c2c(n(c1)Cc1ccccc1)cccc2

InChI:

InChI=1/C16H13NO2/c18-16(19)14-11-17(10-12-6-2-1-3-7-12)15-9-5-4-8-13(14)15/h1-9,11H,10H2,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.7828 kcal/mol

Physical Properties
Molecular Weight: 251.285 g/mol	logS: -3.30609	SlogP: 3.6542	Reactive groups: 0

Topological Properties
Globularity: 0.129855	Sterimol/B1: 2.21494	Sterimol/B2: 5.00315	Sterimol/B3: 5.37117
Sterimol/B4: 5.55379	Sterimol/L: 12.2822

Surface and Volume Properties
Accessible surface: 467.92	Positive charged surface: 248.593	Negative charged surface: 214.038	Volume: 248.625
Hydrophobic surface: 352.703	Hydrophilic surface: 115.217

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

MMs00128263
ASINEX-ZINC00402756