MMsINC Database Search


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MMsINC code: MMs02676388

Type: Ionized
Formula: C₁₀H₉O₄-

SMILES:

O(Cc1ccccc1)C(=O)CC(=O)[O-]

InChI:

InChI=1/C10H10O4/c11-9(12)6-10(13)14-7-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,12)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=9.0662 kcal/mol

Physical Properties
Molecular Weight: 193.178 g/mol	logS: -1.90482	SlogP: 0.1362	Reactive groups: 1

Topological Properties
Globularity: 0.038167	Sterimol/B1: 2.8787	Sterimol/B2: 3.16343	Sterimol/B3: 3.41038
Sterimol/B4: 4.43668	Sterimol/L: 13.6135

Surface and Volume Properties
Accessible surface: 397.648	Positive charged surface: 197.718	Negative charged surface: 199.93	Volume: 179.125
Hydrophobic surface: 254.505	Hydrophilic surface: 143.143

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

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Parent related molecule:

MMs02676387
PUBCHEM-ZINC00403125