MMsINC Database Search


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MMsINC code: MMs02400169

Type: Neutral
Formula: C₂₀H₁₆O₂

SMILES:

O(C)c1ccc2c(cccc2)c1C(=O)\C=C/c1ccccc1

InChI:

InChI=1/C20H16O2/c1-22-19-14-12-16-9-5-6-10-17(16)20(19)18(21)13-11-15-7-3-2-4-8-15/h2-14H,1H3/b13-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.159 kcal/mol

Physical Properties
Molecular Weight: 288.346 g/mol	logS: -5.89177	SlogP: 4.7445	Reactive groups: 1

Topological Properties
Globularity: 0.0848884	Sterimol/B1: 2.11957	Sterimol/B2: 3.78425	Sterimol/B3: 3.93716
Sterimol/B4: 9.42816	Sterimol/L: 14.1576

Surface and Volume Properties
Accessible surface: 529.709	Positive charged surface: 318.44	Negative charged surface: 202.485	Volume: 292.25
Hydrophobic surface: 516.358	Hydrophilic surface: 13.351

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

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Ions/Tautomers related molecules: no related molecules available.