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MMsINC code: MMs02648915

Type: Tautomer
Formula: C₁₆H₁₄O₂

SMILES:

O=C(CC(=O)c1ccccc1)c1ccc(cc1)C

InChI:

InChI=1/C16H14O2/c1-12-7-9-14(10-8-12)16(18)11-15(17)13-5-3-2-4-6-13/h2-10H,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.356 kcal/mol

Physical Properties
Molecular Weight: 238.286 g/mol	logS: -4.14488	SlogP: 3.45072	Reactive groups: 0

Topological Properties
Globularity: 0.00595289	Sterimol/B1: 2.37662	Sterimol/B2: 2.51223	Sterimol/B3: 3.38472
Sterimol/B4: 5.01927	Sterimol/L: 16.1324

Surface and Volume Properties
Accessible surface: 479.147	Positive charged surface: 260.772	Negative charged surface: 218.375	Volume: 243.5
Hydrophobic surface: 418.374	Hydrophilic surface: 60.773

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs02648914
PUBCHEM-ZINC00275248