MMsINC Database Search


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MMsINC code: MMs03781112

Type: Neutral
Formula: C₁₉H₁₆O₇

SMILES:

O1C(C(C(O)=O)\C(=C/c2cc(O)c(O)cc2)\C1=O)c1cc(O)c(cc1)C

InChI:

InChI=1/C19H16O7/c1-9-2-4-11(8-14(9)21)17-16(18(23)24)12(19(25)26-17)6-10-3-5-13(20)15(22)7-10/h2-8,16-17,20-22H,1H3,(H,23,24)/b12-6-/t16-,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.1447 kcal/mol

Physical Properties
Molecular Weight: 356.33 g/mol	logS: -3.0257	SlogP: 2.58962	Reactive groups: 0

Topological Properties
Globularity: 0.0495398	Sterimol/B1: 3.13384	Sterimol/B2: 3.81109	Sterimol/B3: 3.85534
Sterimol/B4: 4.79882	Sterimol/L: 17.3021

Surface and Volume Properties
Accessible surface: 573.479	Positive charged surface: 348.762	Negative charged surface: 224.717	Volume: 310.375
Hydrophobic surface: 326.195	Hydrophilic surface: 247.284

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 6	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

MMs03781113
PUBCHEM-ZINC06522858