MMsINC Database Search


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MMsINC code: MMs00622200

Type: Neutral
Formula: C₂₀H₁₆O₃

SMILES:

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

InChI:

InChI=1/C20H16O3/c1-22-18-10-6-15(7-11-18)8-13-20(21)23-19-12-9-16-4-2-3-5-17(16)14-19/h2-14H,1H3/b13-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.9903 kcal/mol

Physical Properties
Molecular Weight: 304.345 g/mol	logS: -5.93302	SlogP: 4.4672	Reactive groups: 0

Topological Properties
Globularity: 0.0345341	Sterimol/B1: 2.80734	Sterimol/B2: 2.92387	Sterimol/B3: 4.0479
Sterimol/B4: 4.84557	Sterimol/L: 20.3162

Surface and Volume Properties
Accessible surface: 588.421	Positive charged surface: 325.702	Negative charged surface: 251.245	Volume: 301
Hydrophobic surface: 541.179	Hydrophilic surface: 47.242

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.