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MMsINC code: MMs01529743

Type: Neutral
Formula: C₁₆H₁₃NO₂

SMILES:

OC(=O)Cn1c2c(cc1-c1ccccc1)cccc2

InChI:

InChI=1/C16H13NO2/c18-16(19)11-17-14-9-5-4-8-13(14)10-15(17)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)=62.5335 kcal/mol

Physical Properties
Molecular Weight: 251.285 g/mol	logS: -3.95981	SlogP: 3.6593	Reactive groups: 0

Topological Properties
Globularity: 0.0386253	Sterimol/B1: 2.94423	Sterimol/B2: 3.31913	Sterimol/B3: 3.78308
Sterimol/B4: 6.40977	Sterimol/L: 13.8087

Surface and Volume Properties
Accessible surface: 462.337	Positive charged surface: 242.312	Negative charged surface: 214.981	Volume: 242.75
Hydrophobic surface: 376.695	Hydrophilic surface: 85.642

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

MMs01529744
ENAMINE-ZINC03888670