MMsINC Database Search


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MMsINC code: MMs02620779

Type: Neutral
Formula: C₁₆H₁₀O₈

SMILES:

O1c2c-3c(cc(O)c2OC)C(Oc2c-3c(cc(O)c2OC)C1=O)=O

InChI:

InChI=1/C16H10O8/c1-21-11-7(17)3-5-9-10-6(15(19)23-13(9)11)4-8(18)12(22-2)14(10)24-16(5)20/h3-4,17-18H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.479 kcal/mol

Physical Properties
Molecular Weight: 330.248 g/mol	logS: -4.94872	SlogP: 1.8472	Reactive groups: 0

Topological Properties
Globularity: 0.0289666	Sterimol/B1: 2.80137	Sterimol/B2: 2.84301	Sterimol/B3: 4.00966
Sterimol/B4: 6.54951	Sterimol/L: 14.2324

Surface and Volume Properties
Accessible surface: 500.381	Positive charged surface: 326.14	Negative charged surface: 162.894	Volume: 265
Hydrophobic surface: 283.675	Hydrophilic surface: 216.706

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.