MMsINC Database Search


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MMsINC code: MMs01768007

Type: Neutral
Formula: C₂₀H₁₈O₆

SMILES:

O1c2c(ccc(OC(OCC)=O)c2)C(=O)C(c2ccc(OC)cc2)=C1C

InChI:

InChI=1/C20H18O6/c1-4-24-20(22)26-15-9-10-16-17(11-15)25-12(2)18(19(16)21)13-5-7-14(23-3)8-6-13/h5-11H,4H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.2686 kcal/mol

Physical Properties
Molecular Weight: 354.358 g/mol	logS: -5.36601	SlogP: 4.2368	Reactive groups: 1

Topological Properties
Globularity: 0.03507	Sterimol/B1: 3.10141	Sterimol/B2: 3.27089	Sterimol/B3: 4.08359
Sterimol/B4: 5.82248	Sterimol/L: 21.1104

Surface and Volume Properties
Accessible surface: 628.167	Positive charged surface: 402.389	Negative charged surface: 225.778	Volume: 329.75
Hydrophobic surface: 505.866	Hydrophilic surface: 122.301

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.