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MMsINC code: MMs02256714

Type: Neutral
Formula: C₁₆H₁₃NO₂

SMILES:

OC(=O)c1n(c2c(c1)cccc2)Cc1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.3642 kcal/mol

Physical Properties
Molecular Weight: 251.285 g/mol	logS: -3.45901	SlogP: 3.6542	Reactive groups: 0

Topological Properties
Globularity: 0.131695	Sterimol/B1: 2.11854	Sterimol/B2: 3.28806	Sterimol/B3: 4.74318
Sterimol/B4: 7.4699	Sterimol/L: 12.3661

Surface and Volume Properties
Accessible surface: 455.973	Positive charged surface: 238.271	Negative charged surface: 212.34	Volume: 245.75
Hydrophobic surface: 363.607	Hydrophilic surface: 92.366

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

MMs02256715
NCID-ZINC01604208