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APOLLO-ZINC00165402

MMsINC code: MMs00047725

Type: Ionized
Formula: C₉H₈F₃O-

SMILES:

FC(F)(F)C([O-])Cc1ccccc1

InChI:

InChI=1/C9H8F3O/c10-9(11,12)8(13)6-7-4-2-1-3-5-7/h1-5,8H,6H2/q-1/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.0202 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 189.156 g/mol	logS: -2.37188	SlogP: 3.01037	Reactive groups: 0

Topological Properties
Globularity: 0.0749295	Sterimol/B1: 2.87802	Sterimol/B2: 3.09568	Sterimol/B3: 3.61658
Sterimol/B4: 3.88197	Sterimol/L: 11.4585

Surface and Volume Properties
Accessible surface: 353.631	Positive charged surface: 139.111	Negative charged surface: 214.52	Volume: 157.5
Hydrophobic surface: 226.256	Hydrophilic surface: 127.375

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 1	Basic groups: 0
Chiral centers: 1

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:

MMs00047724
APOLLO-ZINC00165402