MMsINC Database Search


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MMsINC code: MMs00019863

Type: Ionized
Formula: C₉H₉O₄-

SMILES:

O(CC(=O)[O-])c1cc(OC)ccc1

InChI:

InChI=1/C9H10O4/c1-12-7-3-2-4-8(5-7)13-6-9(10)11/h2-5H,6H2,1H3,(H,10,11)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.7605 kcal/mol

Physical Properties
Molecular Weight: 181.167 g/mol	logS: -1.74193	SlogP: -0.1761	Reactive groups: 0

Topological Properties
Globularity: 0.0297703	Sterimol/B1: 2.64439	Sterimol/B2: 2.95309	Sterimol/B3: 2.9551
Sterimol/B4: 5.23645	Sterimol/L: 12.7511

Surface and Volume Properties
Accessible surface: 385.172	Positive charged surface: 228.902	Negative charged surface: 156.27	Volume: 167.5
Hydrophobic surface: 272.573	Hydrophilic surface: 112.599

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs00019862
ALFAAESAR-ZINC00151411