MMsINC Database Search


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MMsINC code: MMs03482896

Type: Neutral
Formula: C₁₈H₁₆O₈

SMILES:

O1c2c(c(O)c(OC)c(OC)c2)C(=O)C=C1c1cc(OC)c(O)cc1O

InChI:

InChI=1/C18H16O8/c1-23-13-4-8(9(19)5-10(13)20)12-6-11(21)16-14(26-12)7-15(24-2)18(25-3)17(16)22/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)=130.771 kcal/mol

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

Topological Properties
Globularity: 0.0743861	Sterimol/B1: 2.27768	Sterimol/B2: 2.59486	Sterimol/B3: 5.40032
Sterimol/B4: 7.92618	Sterimol/L: 16.8089

Surface and Volume Properties
Accessible surface: 581.68	Positive charged surface: 433.529	Negative charged surface: 148.15	Volume: 310.75
Hydrophobic surface: 399.77	Hydrophilic surface: 181.91

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.