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APOLLO-ZINC04290160

MMsINC code: MMs00058742

Type: Ionized
Formula: C₇H₂F₃O₂-

SMILES:

Fc1c(cc(F)cc1F)C(=O)[O-]

InChI:

InChI=1/C7H3F3O2/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2H,(H,11,12)/p-1

Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.4411 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 175.085 g/mol	logS: -2.49967	SlogP: 0.4674	Reactive groups: 0

Topological Properties
Globularity: 0.00650539	Sterimol/B1: 2.17173	Sterimol/B2: 2.20942	Sterimol/B3: 2.63468
Sterimol/B4: 5.08418	Sterimol/L: 9.33094

Surface and Volume Properties
Accessible surface: 299.563	Positive charged surface: 95.2003	Negative charged surface: 204.363	Volume: 123.625
Hydrophobic surface: 212.532	Hydrophilic surface: 87.031

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

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Parent related molecule:

MMs00058741
APOLLO-ZINC04290160