MMsINC Database Search


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MMsINC code: MMs00747667

Type: Neutral
Formula: C₂₀H₁₈O₆

SMILES:

O1c2c(-c3c(cc(OC)cc3)C1=O)ccc(OCC(OCC=C)=O)c2C

InChI:

InChI=1/C20H18O6/c1-4-9-24-18(21)11-25-17-8-7-15-14-6-5-13(23-3)10-16(14)20(22)26-19(15)12(17)2/h4-8,10H,1,9,11H2,2-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.436 kcal/mol

Physical Properties
Molecular Weight: 354.358 g/mol	logS: -5.85719	SlogP: 3.31122	Reactive groups: 1

Topological Properties
Globularity: 0.00981782	Sterimol/B1: 2.10911	Sterimol/B2: 2.30953	Sterimol/B3: 3.03407
Sterimol/B4: 7.02678	Sterimol/L: 21.5455

Surface and Volume Properties
Accessible surface: 624.236	Positive charged surface: 384.916	Negative charged surface: 229.337	Volume: 330.5
Hydrophobic surface: 451.752	Hydrophilic surface: 172.484

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.