MMsINC Database Search


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MMsINC code: MMs03482643

Type: Neutral
Formula: C₁₆H₁₆O₇

SMILES:

O1c2c(CC(O)C1c1cc(O)c(OC)c(O)c1)c(O)cc(O)c2

InChI:

InChI=1/C16H16O7/c1-22-16-11(19)2-7(3-12(16)20)15-13(21)6-9-10(18)4-8(17)5-14(9)23-15/h2-5,13,15,17-21H,6H2,1H3/t13-,15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.3028 kcal/mol

Physical Properties
Molecular Weight: 320.297 g/mol	logS: -1.78707	SlogP: 1.65017	Reactive groups: 0

Topological Properties
Globularity: 0.0882559	Sterimol/B1: 3.26541	Sterimol/B2: 4.13373	Sterimol/B3: 4.32468
Sterimol/B4: 4.79411	Sterimol/L: 16.2

Surface and Volume Properties
Accessible surface: 540.41	Positive charged surface: 382.767	Negative charged surface: 157.642	Volume: 277.75
Hydrophobic surface: 307.882	Hydrophilic surface: 232.528

Pharmacophoric Properties
Hydrogen bond donors: 5	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.