MMsINC Database Search


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MMsINC code: MMs01226462

Type: Ionized
Formula: C₁₁H₁₁O₅-

SMILES:

O(CC(=O)C)c1ccccc1OCC(=O)[O-]

InChI:

InChI=1/C11H12O5/c1-8(12)6-15-9-4-2-3-5-10(9)16-7-11(13)14/h2-5H,6-7H2,1H3,(H,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.3813 kcal/mol

Physical Properties
Molecular Weight: 223.204 g/mol	logS: -2.08064	SlogP: -0.2169	Reactive groups: 1

Topological Properties
Globularity: 0.0321914	Sterimol/B1: 2.95277	Sterimol/B2: 2.95473	Sterimol/B3: 4.57156
Sterimol/B4: 6.39363	Sterimol/L: 11.7063

Surface and Volume Properties
Accessible surface: 450.242	Positive charged surface: 244.121	Negative charged surface: 206.121	Volume: 203.125
Hydrophobic surface: 296.241	Hydrophilic surface: 154.001

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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:

MMs01226461
ENAMINE-ZINC00188996