MMsINC Database Search


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MMsINC code: MMs02824577

Type: Ionized
Formula: C₉H₆FO₄-

SMILES:

FCC(Oc1ccccc1C(=O)[O-])=O

InChI:

InChI=1/C9H7FO4/c10-5-8(11)14-7-4-2-1-3-6(7)9(12)13/h1-4H,5H2,(H,12,13)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.2075 kcal/mol

Physical Properties
Molecular Weight: 197.141 g/mol	logS: -2.28458	SlogP: -0.075	Reactive groups: 1

Topological Properties
Globularity: 0.0494611	Sterimol/B1: 2.65742	Sterimol/B2: 3.1193	Sterimol/B3: 3.69053
Sterimol/B4: 5.36695	Sterimol/L: 11.2732

Surface and Volume Properties
Accessible surface: 357.27	Positive charged surface: 164.224	Negative charged surface: 193.046	Volume: 162.875
Hydrophobic surface: 190.697	Hydrophilic surface: 166.573

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:

MMs02824576
PUBCHEM-ZINC01847506