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MMsINC code: MMs02383888

Type: Tautomer
Formula: C₁₆H₁₄O₂

SMILES:

O=C(\C=C(\O)/c1ccc(cc1)-c1ccccc1)C

InChI:

InChI=1/C16H14O2/c1-12(17)11-16(18)15-9-7-14(8-10-15)13-5-3-2-4-6-13/h2-11,18H,1H3/b16-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.9733 kcal/mol

Physical Properties
Molecular Weight: 238.286 g/mol	logS: -4.30343	SlogP: 3.8415	Reactive groups: 1

Topological Properties
Globularity: 0.0645784	Sterimol/B1: 2.25368	Sterimol/B2: 2.43137	Sterimol/B3: 4.10919
Sterimol/B4: 6.03824	Sterimol/L: 14.8371

Surface and Volume Properties
Accessible surface: 470.054	Positive charged surface: 250.868	Negative charged surface: 208.651	Volume: 242.875
Hydrophobic surface: 407.219	Hydrophilic surface: 62.835

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:

MMs02383887
NCID-ZINC04353667