MMsINC Database Search


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MMsINC code: MMs03090943

Type: Neutral
Formula: C₁₈H₁₆O₈

SMILES:

O1c2c(C(=O)C(OC(=O)C)C1c1ccc(O)cc1)c(O)c(OC)c(O)c2

InChI:

InChI=1/C18H16O8/c1-8(19)25-18-15(23)13-12(7-11(21)17(24-2)14(13)22)26-16(18)9-3-5-10(20)6-4-9/h3-7,16,18,20-22H,1-2H3/t16-,18+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.935 kcal/mol

Physical Properties
Molecular Weight: 360.318 g/mol	logS: -3.03697	SlogP: 2.1556	Reactive groups: 0

Topological Properties
Globularity: 0.0589397	Sterimol/B1: 2.15335	Sterimol/B2: 3.32099	Sterimol/B3: 3.70682
Sterimol/B4: 8.31523	Sterimol/L: 16.4469

Surface and Volume Properties
Accessible surface: 577.314	Positive charged surface: 368.164	Negative charged surface: 209.15	Volume: 311
Hydrophobic surface: 379.675	Hydrophilic surface: 197.639

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.