MMsINC Database Search


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MMsINC code: MMs02373745

Type: Neutral
Formula: C₂₀H₁₈O₈

SMILES:

Oc1cc(ccc1O)\C=C\C(OCCOC(=O)\C=C\c1cc(O)c(O)cc1)=O

InChI:

InChI=1/C20H18O8/c21-15-5-1-13(11-17(15)23)3-7-19(25)27-9-10-28-20(26)8-4-14-2-6-16(22)18(24)12-14/h1-8,11-12,21-24H,9-10H2/b7-3+,8-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.493 kcal/mol

Physical Properties
Molecular Weight: 386.356 g/mol	logS: -3.50652	SlogP: 2.322	Reactive groups: 0

Topological Properties
Globularity: 0.0276036	Sterimol/B1: 2.559	Sterimol/B2: 3.92697	Sterimol/B3: 4.06479
Sterimol/B4: 7.01954	Sterimol/L: 21.6928

Surface and Volume Properties
Accessible surface: 692.624	Positive charged surface: 405.788	Negative charged surface: 286.836	Volume: 343.875
Hydrophobic surface: 418.721	Hydrophilic surface: 273.903

Pharmacophoric Properties
Hydrogen bond donors: 4	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.