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MMsINC code: MMs02311205

Type: Neutral
Formula: C₁₉H₁₆O₈

SMILES:

O(C(=O)c1ccccc1)C(C(OC(=O)c1ccccc1)C(O)=O)C(OC)=O

InChI:

InChI=1/C19H16O8/c1-25-19(24)15(27-18(23)13-10-6-3-7-11-13)14(16(20)21)26-17(22)12-8-4-2-5-9-12/h2-11,14-15H,1H3,(H,20,21)/t14-,15+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.7678 kcal/mol

Physical Properties
Molecular Weight: 372.329 g/mol	logS: -4.34669	SlogP: 1.6952	Reactive groups: 0

Topological Properties
Globularity: 0.0607406	Sterimol/B1: 2.25953	Sterimol/B2: 2.54642	Sterimol/B3: 4.56053
Sterimol/B4: 8.0531	Sterimol/L: 18.7565

Surface and Volume Properties
Accessible surface: 623.949	Positive charged surface: 352.029	Negative charged surface: 271.92	Volume: 329.625
Hydrophobic surface: 468.951	Hydrophilic surface: 154.998

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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

MMs02311206
NCID-ZINC01675919