MMsINC Database Search


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MMsINC code: MMs02391441

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)=95.7293 kcal/mol

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

Topological Properties
Globularity: 0.275892	Sterimol/B1: 2.44537	Sterimol/B2: 5.34727	Sterimol/B3: 6.96671
Sterimol/B4: 7.21266	Sterimol/L: 11.8539

Surface and Volume Properties
Accessible surface: 567.809	Positive charged surface: 410.687	Negative charged surface: 157.122	Volume: 326.875
Hydrophobic surface: 446.698	Hydrophilic surface: 121.111

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.