MMsINC Database Search


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MMsINC code: MMs01767148

Type: Neutral
Formula: C₂₀H₁₈O₈

SMILES:

O1c2c(C(=O)C(c3cc(OC)c(OC)cc3)=C1C(OCC)=O)c(O)cc(O)c2

InChI:

InChI=1/C20H18O8/c1-4-27-20(24)19-16(10-5-6-13(25-2)14(7-10)26-3)18(23)17-12(22)8-11(21)9-15(17)28-19/h5-9,21-22H,4H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.927 kcal/mol

Physical Properties
Molecular Weight: 386.356 g/mol	logS: -4.67032	SlogP: 2.6645	Reactive groups: 1

Topological Properties
Globularity: 0.131102	Sterimol/B1: 2.31312	Sterimol/B2: 4.1868	Sterimol/B3: 4.54622
Sterimol/B4: 11.0308	Sterimol/L: 16.9934

Surface and Volume Properties
Accessible surface: 647.639	Positive charged surface: 476.969	Negative charged surface: 170.67	Volume: 341
Hydrophobic surface: 465.849	Hydrophilic surface: 181.79

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.