MMsINC Database Search


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MMsINC code: MMs02553399

Type: Neutral
Formula: C₁₈H₁₆O₈

SMILES:

O1c2c(C(=O)C=C1c1cc(OC)c(O)c(OC)c1OC)c(O)cc(O)c2

InChI:

InChI=1/C18H16O8/c1-23-14-6-9(17(24-2)18(25-3)16(14)22)12-7-11(21)15-10(20)4-8(19)5-13(15)26-12/h4-7,19-20,22H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.317 kcal/mol

Physical Properties
Molecular Weight: 360.318 g/mol	logS: -3.61378	SlogP: 2.4454	Reactive groups: 1

Topological Properties
Globularity: 0.100953	Sterimol/B1: 2.25776	Sterimol/B2: 2.93819	Sterimol/B3: 4.75762
Sterimol/B4: 9.12776	Sterimol/L: 14.8198

Surface and Volume Properties
Accessible surface: 583.385	Positive charged surface: 432.851	Negative charged surface: 150.535	Volume: 312.375
Hydrophobic surface: 393.385	Hydrophilic surface: 190

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 7	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.