MMsINC Database Search


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MMsINC code: MMs02195256

Type: Ionized
Formula: C₁₁H₁₃O₆-

SMILES:

O(C)c1c(OC)cc(OCC(=O)[O-])cc1OC

InChI:

InChI=1/C11H14O6/c1-14-8-4-7(17-6-10(12)13)5-9(15-2)11(8)16-3/h4-5H,6H2,1-3H3,(H,12,13)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.3563 kcal/mol

Physical Properties
Molecular Weight: 241.219 g/mol	logS: -1.84269	SlogP: -0.1589	Reactive groups: 0

Topological Properties
Globularity: 0.0763913	Sterimol/B1: 1.969	Sterimol/B2: 2.42397	Sterimol/B3: 3.88035
Sterimol/B4: 9.22123	Sterimol/L: 13.0855

Surface and Volume Properties
Accessible surface: 466.133	Positive charged surface: 342.37	Negative charged surface: 123.763	Volume: 215.5
Hydrophobic surface: 340.714	Hydrophilic surface: 125.419

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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

search links for this molecule:

Parent related molecule:

MMs02195255
NANOSIN-ZINC01506893