MMsINC Database Search


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MMsINC code: MMs02334426

Type: Ionized
Formula: C₁₃H₁₂O₆-2

SMILES:

O(C)c1c2CC(C(=O)[O-])C(c2ccc1OC)C(=O)[O-]

InChI:

InChI=1/C13H14O6/c1-18-9-4-3-6-7(11(9)19-2)5-8(12(14)15)10(6)13(16)17/h3-4,8,10H,5H2,1-2H3,(H,14,15)(H,16,17)/p-2/t8-,10+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.9209 kcal/mol

Physical Properties
Molecular Weight: 264.233 g/mol	logS: -1.84816	SlogP: -1.54053	Reactive groups: 0

Topological Properties
Globularity: 0.100899	Sterimol/B1: 3.02618	Sterimol/B2: 3.76654	Sterimol/B3: 4.25316
Sterimol/B4: 5.9766	Sterimol/L: 13.5035

Surface and Volume Properties
Accessible surface: 449.101	Positive charged surface: 280.211	Negative charged surface: 168.89	Volume: 230.75
Hydrophobic surface: 283.204	Hydrophilic surface: 165.897

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 4	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

search links for this molecule:

Parent related molecule:

MMs02334425
NCID-ZINC01705991