MMsINC Database Search


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MMsINC code: MMs03017060

Type: Ionized
Formula: C₉H₆FO₃-

SMILES:

F\C(=C\c1ccc(O)cc1)\C(=O)[O-]

InChI:

InChI=1/C9H7FO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-5,11H,(H,12,13)/p-1/b8-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.5462 kcal/mol

Physical Properties
Molecular Weight: 181.142 g/mol	logS: -2.14784	SlogP: 0.5614	Reactive groups: 0

Topological Properties
Globularity: 0.0913074	Sterimol/B1: 2.097	Sterimol/B2: 3.16141	Sterimol/B3: 4.45384
Sterimol/B4: 4.77298	Sterimol/L: 10.9992

Surface and Volume Properties
Accessible surface: 350.384	Positive charged surface: 142.372	Negative charged surface: 208.012	Volume: 154.5
Hydrophobic surface: 218.977	Hydrophilic surface: 131.407

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs03017059
PUBCHEM-ZINC03581465