MMsINC Database Search


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MMsINC code: MMs02181892

Type: Ionized
Formula: C₁₀H₉O₅-

SMILES:

O(C)c1ccc(cc1O)CC(=O)C(=O)[O-]

InChI:

InChI=1/C10H10O5/c1-15-9-3-2-6(4-7(9)11)5-8(12)10(13)14/h2-4,11H,5H2,1H3,(H,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.3252 kcal/mol

Physical Properties
Molecular Weight: 209.177 g/mol	logS: -1.69598	SlogP: -0.73773	Reactive groups: 0

Topological Properties
Globularity: 0.0580145	Sterimol/B1: 3.00828	Sterimol/B2: 3.04204	Sterimol/B3: 3.26877
Sterimol/B4: 4.99055	Sterimol/L: 13.804

Surface and Volume Properties
Accessible surface: 402.012	Positive charged surface: 237.576	Negative charged surface: 164.436	Volume: 182.375
Hydrophobic surface: 225.36	Hydrophilic surface: 176.652

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02181891
MDPI-ZINC03848616