MMsINC Database Search


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MMsINC code: MMs00024693

Type: Neutral
Formula: C₂₀H₁₆O₂

SMILES:

O(C)c1ccc(cc1)\C=C\C(=O)c1cc2c(cc1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.4529 kcal/mol

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

Topological Properties
Globularity: 0.00188524	Sterimol/B1: 2.37439	Sterimol/B2: 2.37473	Sterimol/B3: 2.46405
Sterimol/B4: 6.48123	Sterimol/L: 18.5602

Surface and Volume Properties
Accessible surface: 560.718	Positive charged surface: 305.392	Negative charged surface: 243.961	Volume: 292.75
Hydrophobic surface: 515.364	Hydrophilic surface: 45.354

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.