MMsINC Database Search


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MMsINC code: MMs02414337

Type: Neutral
Formula: C₁₆H₁₄O

SMILES:

O=C(\C=C/c1cc(ccc1)C)c1ccccc1

InChI:

InChI=1/C16H14O/c1-13-6-5-7-14(12-13)10-11-16(17)15-8-3-2-4-9-15/h2-12H,1H3/b11-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.2339 kcal/mol

Physical Properties
Molecular Weight: 222.287 g/mol	logS: -4.43743	SlogP: 3.89112	Reactive groups: 1

Topological Properties
Globularity: 0.0652002	Sterimol/B1: 2.12163	Sterimol/B2: 2.42657	Sterimol/B3: 3.92889
Sterimol/B4: 7.08585	Sterimol/L: 13.6875

Surface and Volume Properties
Accessible surface: 455.595	Positive charged surface: 249.326	Negative charged surface: 206.269	Volume: 236.375
Hydrophobic surface: 441.756	Hydrophilic surface: 13.839

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: no related molecules available.