MMsINC Database Search


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MMsINC code: MMs02741952

Type: Neutral
Formula: C₁₈H₁₆O₈

SMILES:

O1c2c(c(O)c(O)c(OC)c2OC)C(=O)C=C1c1cc(OC)c(O)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.332 kcal/mol

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

Topological Properties
Globularity: 0.0396228	Sterimol/B1: 2.46545	Sterimol/B2: 3.05845	Sterimol/B3: 3.50118
Sterimol/B4: 8.72678	Sterimol/L: 15.3563

Surface and Volume Properties
Accessible surface: 567.992	Positive charged surface: 418.554	Negative charged surface: 149.437	Volume: 311.375
Hydrophobic surface: 380.017	Hydrophilic surface: 187.975

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.