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MMsINC code: MMs00844765

Type: Neutral
Formula: C₁₆H₁₄O₂

SMILES:

OC(=O)\C=C(\C=C\c1cc2c(cc1)cccc2)/C

InChI:

InChI=1/C16H14O2/c1-12(10-16(17)18)6-7-13-8-9-14-4-2-3-5-15(14)11-13/h2-11H,1H3,(H,17,18)/b7-6+,12-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.2707 kcal/mol

Physical Properties
Molecular Weight: 238.286 g/mol	logS: -5.2011	SlogP: 3.8839	Reactive groups: 0

Topological Properties
Globularity: 0.00400079	Sterimol/B1: 1.969	Sterimol/B2: 2.05962	Sterimol/B3: 2.48734
Sterimol/B4: 6.74684	Sterimol/L: 14.9258

Surface and Volume Properties
Accessible surface: 471.021	Positive charged surface: 244.202	Negative charged surface: 216.77	Volume: 240.625
Hydrophobic surface: 383.152	Hydrophilic surface: 87.869

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

MMs00844766
CHEMDIV-ZINC00231442