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MMsINC code: MMs02383894

Type: Tautomer
Formula: C₁₇H₁₆O₂

SMILES:

O=C(\C(=C(/O)\C)\Cc1ccccc1)c1ccccc1

InChI:

InChI=1/C17H16O2/c1-13(18)16(12-14-8-4-2-5-9-14)17(19)15-10-6-3-7-11-15/h2-11,18H,12H2,1H3/b16-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.9466 kcal/mol

Physical Properties
Molecular Weight: 252.313 g/mol	logS: -3.71601	SlogP: 3.94397	Reactive groups: 1

Topological Properties
Globularity: 0.167289	Sterimol/B1: 2.26593	Sterimol/B2: 2.75779	Sterimol/B3: 5.0323
Sterimol/B4: 7.9375	Sterimol/L: 13.7349

Surface and Volume Properties
Accessible surface: 485.985	Positive charged surface: 259.501	Negative charged surface: 226.484	Volume: 258.125
Hydrophobic surface: 438.02	Hydrophilic surface: 47.965

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

search links for this molecule:

Parent related molecule:

MMs02383892
NCID-ZINC04353668