MMsINC Database Search


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MMsINC code: MMs03482747

Type: Neutral
Formula: C₂₀H₁₄O₇

SMILES:

O1Cc2c(c(c3c(ccc(O)c3O)c2OC)-c2cc3OCOc3cc2)C1=O

InChI:

InChI=1/C20H14O7/c1-24-19-10-3-4-12(21)18(22)16(10)15(17-11(19)7-25-20(17)23)9-2-5-13-14(6-9)27-8-26-13/h2-6,21-22H,7-8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.184 kcal/mol

Physical Properties
Molecular Weight: 366.325 g/mol	logS: -5.47485	SlogP: 3.5921	Reactive groups: 0

Topological Properties
Globularity: 0.0757815	Sterimol/B1: 2.55093	Sterimol/B2: 4.39593	Sterimol/B3: 4.50813
Sterimol/B4: 7.31489	Sterimol/L: 15.4228

Surface and Volume Properties
Accessible surface: 548.001	Positive charged surface: 370.013	Negative charged surface: 166.945	Volume: 310.625
Hydrophobic surface: 348.769	Hydrophilic surface: 199.232

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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.