MMsINC Database Search


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MMsINC code: MMs01698241

Type: Neutral
Formula: C₂₀H₁₆O₂

SMILES:

O(C)c1ccccc1C(=O)\C=C\c1c2c(ccc1)cccc2

InChI:

InChI=1/C20H16O2/c1-22-20-12-5-4-11-18(20)19(21)14-13-16-9-6-8-15-7-2-3-10-17(15)16/h2-14H,1H3/b14-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.796 kcal/mol

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

Topological Properties
Globularity: 0.00231191	Sterimol/B1: 2.37104	Sterimol/B2: 2.37806	Sterimol/B3: 2.56461
Sterimol/B4: 7.49479	Sterimol/L: 15.9903

Surface and Volume Properties
Accessible surface: 554.5	Positive charged surface: 307.062	Negative charged surface: 235.504	Volume: 294.125
Hydrophobic surface: 521.26	Hydrophilic surface: 33.24

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.