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MMsINC code: MMs02657172

Type: Ionized
Formula: C₁₀H₉O₄-

SMILES:

O(C(=O)Cc1ccccc1C(=O)[O-])C

InChI:

InChI=1/C10H10O4/c1-14-9(11)6-7-4-2-3-5-8(7)10(12)13/h2-5H,6H2,1H3,(H,12,13)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.0555 kcal/mol

Physical Properties
Molecular Weight: 193.178 g/mol	logS: -2.05793	SlogP: -0.23443	Reactive groups: 1

Topological Properties
Globularity: 0.0795391	Sterimol/B1: 2.54412	Sterimol/B2: 3.66157	Sterimol/B3: 3.84715
Sterimol/B4: 5.20278	Sterimol/L: 12.3232

Surface and Volume Properties
Accessible surface: 380.094	Positive charged surface: 224.075	Negative charged surface: 156.019	Volume: 179.25
Hydrophobic surface: 271.297	Hydrophilic surface: 108.797

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs02657171
PUBCHEM-ZINC00333777