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MMsINC code: MMs02175868

Type: Tautomer
Formula: C₁₆H₁₄O₂

SMILES:

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

InChI:

InChI=1/C16H14O2/c17-16(18)15(11-13-7-3-1-4-8-13)12-14-9-5-2-6-10-14/h1-11H,12H2,(H,17,18)/b15-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.2401 kcal/mol

Physical Properties
Molecular Weight: 238.286 g/mol	logS: -3.69906	SlogP: 3.39727	Reactive groups: 0

Topological Properties
Globularity: 0.0934109	Sterimol/B1: 2.25863	Sterimol/B2: 3.35526	Sterimol/B3: 4.77089
Sterimol/B4: 5.5403	Sterimol/L: 14.0667

Surface and Volume Properties
Accessible surface: 462.756	Positive charged surface: 273.167	Negative charged surface: 189.589	Volume: 242.875
Hydrophobic surface: 401.68	Hydrophilic surface: 61.076

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:

MMs02175867
MDPI-ZINC01628189