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MMsINC code: MMs02275704

Type: Ionized
Formula: C₂₁H₁₉O₉-

SMILES:

O1c2cc(-c3c(OC)c(OC)c(OC)cc3C(=O)[O-])c(cc2OC1)\C=C\C(OC)=O

InChI:

InChI=1/C21H20O9/c1-25-16-9-13(21(23)24)18(20(28-4)19(16)27-3)12-8-15-14(29-10-30-15)7-11(12)5-6-17(22)26-2/h5-9H,10H2,1-4H3,(H,23,24)/p-1/b6-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.873 kcal/mol

Physical Properties
Molecular Weight: 415.374 g/mol	logS: -5.0349	SlogP: 1.6578	Reactive groups: 0

Topological Properties
Globularity: 0.266011	Sterimol/B1: 3.28178	Sterimol/B2: 3.95138	Sterimol/B3: 6.4817
Sterimol/B4: 9.27113	Sterimol/L: 15.3733

Surface and Volume Properties
Accessible surface: 648.481	Positive charged surface: 484.761	Negative charged surface: 163.47	Volume: 369.375
Hydrophobic surface: 478.281	Hydrophilic surface: 170.2

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 6	Acid groups: 2	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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Parent related molecule:

MMs02275703
NCID-ZINC01630493