MMsINC Database Search


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MMsINC code: MMs02240280

Type: Ionized
Formula: C₁₃H₁₅O₆-

SMILES:

O(C)c1ccc(C(=O)C(C(O)C(=O)[O-])C)c(O)c1C

InChI:

InChI=1/C13H16O6/c1-6-9(19-3)5-4-8(10(6)14)11(15)7(2)12(16)13(17)18/h4-5,7,12,14,16H,1-3H3,(H,17,18)/p-1/t7-,12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.4548 kcal/mol

Physical Properties
Molecular Weight: 267.257 g/mol	logS: -1.67613	SlogP: -0.36118	Reactive groups: 0

Topological Properties
Globularity: 0.0945174	Sterimol/B1: 2.40761	Sterimol/B2: 3.76767	Sterimol/B3: 3.78707
Sterimol/B4: 6.04901	Sterimol/L: 14.5096

Surface and Volume Properties
Accessible surface: 470.187	Positive charged surface: 294.692	Negative charged surface: 175.494	Volume: 240.875
Hydrophobic surface: 296.46	Hydrophilic surface: 173.727

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

MMs02240279
NCID-ZINC01583385