MMsINC Database Search


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MMsINC code: MMs00051184

Type: Ionized
Formula: C₉H₅F₄O₃-

SMILES:

FC(F)(Oc1ccccc1C(=O)[O-])C(F)F

InChI:

InChI=1/C9H6F4O3/c10-8(11)9(12,13)16-6-4-2-1-3-5(6)7(14)15/h1-4,8H,(H,14,15)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.0602 kcal/mol

Physical Properties
Molecular Weight: 237.128 g/mol	logS: -2.95252	SlogP: 2.1266	Reactive groups: 0

Topological Properties
Globularity: 0.0552092	Sterimol/B1: 2.73305	Sterimol/B2: 2.82649	Sterimol/B3: 3.68022
Sterimol/B4: 5.36009	Sterimol/L: 11.145

Surface and Volume Properties
Accessible surface: 365.553	Positive charged surface: 121.711	Negative charged surface: 243.842	Volume: 171.25
Hydrophobic surface: 164.127	Hydrophilic surface: 201.426

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:

MMs00051183
APOLLO-ZINC02243252