MMsINC Database Search


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MMsINC code: MMs02893835

Type: Ionized
Formula: C₉H₆F₃O₄-

SMILES:

FC(F)(F)Oc1cc(OC)c(cc1)C(=O)[O-]

InChI:

InChI=1/C9H7F3O4/c1-15-7-4-5(16-9(10,11)12)2-3-6(7)8(13)14/h2-4H,1H3,(H,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.0384 kcal/mol

Physical Properties
Molecular Weight: 235.137 g/mol	logS: -2.85444	SlogP: 1.3772	Reactive groups: 0

Topological Properties
Globularity: 0.045929	Sterimol/B1: 2.39932	Sterimol/B2: 2.55517	Sterimol/B3: 2.8785
Sterimol/B4: 6.59981	Sterimol/L: 11.4094

Surface and Volume Properties
Accessible surface: 379.805	Positive charged surface: 160.122	Negative charged surface: 219.682	Volume: 174.5
Hydrophobic surface: 172.837	Hydrophilic surface: 206.968

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs02893834
PUBCHEM-ZINC02527889