MMsINC Database Search


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MMsINC code: MMs01222817

Type: Tautomer
Formula: C₁₀H₆FO₃-

SMILES:

Fc1ccc(cc1)C(=O)\C=C\C(=O)[O-]

InChI:

InChI=1/C10H7FO3/c11-8-3-1-7(2-4-8)9(12)5-6-10(13)14/h1-6H,(H,13,14)/p-1/b6-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.4054 kcal/mol

Physical Properties
Molecular Weight: 193.153 g/mol	logS: -2.74688	SlogP: 0.3145	Reactive groups: 1

Topological Properties
Globularity: 0.0189602	Sterimol/B1: 2.097	Sterimol/B2: 2.95701	Sterimol/B3: 2.99202
Sterimol/B4: 4.80657	Sterimol/L: 13.2393

Surface and Volume Properties
Accessible surface: 376.443	Positive charged surface: 148.593	Negative charged surface: 227.85	Volume: 168.75
Hydrophobic surface: 226.756	Hydrophilic surface: 149.687

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:

MMs01222816
ENAMINE-ZINC00065213