MMsINC Database Search


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MMsINC code: MMs00856004

Type: Neutral
Formula: C₂₀H₁₆O₇

SMILES:

O1c2c(ccc(O)c2)C(=O)C(c2cc3OCCOc3cc2)=C1C(OCC)=O

InChI:

InChI=1/C20H16O7/c1-2-24-20(23)19-17(11-3-6-14-16(9-11)26-8-7-25-14)18(22)13-5-4-12(21)10-15(13)27-19/h3-6,9-10,21H,2,7-8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.983 kcal/mol

Physical Properties
Molecular Weight: 368.341 g/mol	logS: -5.18111	SlogP: 2.7129	Reactive groups: 1

Topological Properties
Globularity: 0.0552356	Sterimol/B1: 2.4162	Sterimol/B2: 2.89905	Sterimol/B3: 4.44523
Sterimol/B4: 10.8697	Sterimol/L: 16.9611

Surface and Volume Properties
Accessible surface: 616.681	Positive charged surface: 422.183	Negative charged surface: 194.498	Volume: 322.875
Hydrophobic surface: 467.842	Hydrophilic surface: 148.839

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.