MMsINC Database Search


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MMsINC code: MMs02282600

Type: Neutral
Formula: C₂₀H₁₈O₇

SMILES:

O1c2c(cc3OCOc3c2)C(C2C1(OC)COC2=O)c1ccccc1OC

InChI:

InChI=1/C20H18O7/c1-22-13-6-4-3-5-11(13)17-12-7-15-16(26-10-25-15)8-14(12)27-20(23-2)9-24-19(21)18(17)20/h3-8,17-18H,9-10H2,1-2H3/t17-,18-,20+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.8408 kcal/mol

Physical Properties
Molecular Weight: 370.357 g/mol	logS: -3.77916	SlogP: 2.4639	Reactive groups: 0

Topological Properties
Globularity: 0.237755	Sterimol/B1: 2.50825	Sterimol/B2: 4.20899	Sterimol/B3: 7.02931
Sterimol/B4: 8.81957	Sterimol/L: 12.509

Surface and Volume Properties
Accessible surface: 571.859	Positive charged surface: 404.432	Negative charged surface: 167.426	Volume: 326.125
Hydrophobic surface: 449.018	Hydrophilic surface: 122.841

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.