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MMsINC code: MMs02499125

Type: Neutral
Formula: C₁₉H₁₄O₈

SMILES:

O1c2c(cc3OCOc3c2)C(C(C(O)=O)=C1CO)c1cc2OCOc2cc1

InChI:

InChI=1/C19H14O8/c20-6-16-18(19(21)22)17(9-1-2-11-13(3-9)24-7-23-11)10-4-14-15(26-8-25-14)5-12(10)27-16/h1-5,17,20H,6-8H2,(H,21,22)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.2418 kcal/mol

Physical Properties
Molecular Weight: 370.313 g/mol	logS: -3.86626	SlogP: 1.9993	Reactive groups: 0

Topological Properties
Globularity: 0.155799	Sterimol/B1: 3.20311	Sterimol/B2: 5.16664	Sterimol/B3: 5.97556
Sterimol/B4: 6.55144	Sterimol/L: 13.9265

Surface and Volume Properties
Accessible surface: 567.838	Positive charged surface: 369.313	Negative charged surface: 198.525	Volume: 306.375
Hydrophobic surface: 320.033	Hydrophilic surface: 247.805

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02499126
NCID-ZINC05809266