MMsINC Database Search


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MMsINC code: MMs01737645

Type: Neutral
Formula: C₂₀H₁₈O₅

SMILES:

O1c2c(ccc(OCc3ccccc3)c2)C(C)=C(CC(OC)=O)C1=O

InChI:

InChI=1/C20H18O5/c1-13-16-9-8-15(24-12-14-6-4-3-5-7-14)10-18(16)25-20(22)17(13)11-19(21)23-2/h3-10H,11-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.884 kcal/mol

Physical Properties
Molecular Weight: 338.359 g/mol	logS: -5.21936	SlogP: 3.7876	Reactive groups: 1

Topological Properties
Globularity: 0.052128	Sterimol/B1: 2.27284	Sterimol/B2: 3.43047	Sterimol/B3: 4.22902
Sterimol/B4: 5.77945	Sterimol/L: 20.3481

Surface and Volume Properties
Accessible surface: 601.654	Positive charged surface: 370.59	Negative charged surface: 231.063	Volume: 320
Hydrophobic surface: 503.411	Hydrophilic surface: 98.243

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.