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MMsINC code: MMs02239733

Type: Neutral
Formula: C₁₈H₁₆O₇

SMILES:

O1c2cc(C(CC(O)=O)c3cc4OCOc4cc3)c(OC)cc2OC1

InChI:

InChI=1/C18H16O7/c1-21-14-7-17-16(24-9-25-17)5-12(14)11(6-18(19)20)10-2-3-13-15(4-10)23-8-22-13/h2-5,7,11H,6,8-9H2,1H3,(H,19,20)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.1432 kcal/mol

Physical Properties
Molecular Weight: 344.319 g/mol	logS: -2.90071	SlogP: 2.7592	Reactive groups: 0

Topological Properties
Globularity: 0.307919	Sterimol/B1: 2.44474	Sterimol/B2: 2.50199	Sterimol/B3: 7.8941
Sterimol/B4: 8.1833	Sterimol/L: 14.2709

Surface and Volume Properties
Accessible surface: 557.174	Positive charged surface: 397.913	Negative charged surface: 159.261	Volume: 298.75
Hydrophobic surface: 360.623	Hydrophilic surface: 196.551

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02239734
NCID-ZINC01582758