MMsINC Database Search


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MMsINC code: MMs02259598

Type: Neutral
Formula: C₂₀H₂₂O₇

SMILES:

O1c2c(cc3OCOc3c2)C(CC1(OC)C)c1cc(OC)c(O)c(OC)c1

InChI:

InChI=1/C20H22O7/c1-20(24-4)9-13(11-5-17(22-2)19(21)18(6-11)23-3)12-7-15-16(26-10-25-15)8-14(12)27-20/h5-8,13,21H,9-10H2,1-4H3/t13-,20+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.394 kcal/mol

Physical Properties
Molecular Weight: 374.389 g/mol	logS: -3.68308	SlogP: 3.4151	Reactive groups: 0

Topological Properties
Globularity: 0.358625	Sterimol/B1: 2.65517	Sterimol/B2: 3.4344	Sterimol/B3: 7.05565
Sterimol/B4: 9.3819	Sterimol/L: 13.3129

Surface and Volume Properties
Accessible surface: 612.922	Positive charged surface: 483.536	Negative charged surface: 129.386	Volume: 340.375
Hydrophobic surface: 463.602	Hydrophilic surface: 149.32

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.