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APOLLO-ZINC02379552

MMsINC code: MMs00051529

Type: Ionized
Formula: C₇H₃F₂O₃-

SMILES:

Fc1c(F)c(O)ccc1C(=O)[O-]

InChI:

InChI=1/C7H4F2O3/c8-5-3(7(11)12)1-2-4(10)6(5)9/h1-2,10H,(H,11,12)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.6984 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 173.094 g/mol	logS: -1.84274	SlogP: 0.0339	Reactive groups: 0

Topological Properties
Globularity: 0.00497735	Sterimol/B1: 2.16492	Sterimol/B2: 2.20662	Sterimol/B3: 2.62711
Sterimol/B4: 5.13756	Sterimol/L: 9.89264

Surface and Volume Properties
Accessible surface: 305.422	Positive charged surface: 119.066	Negative charged surface: 186.355	Volume: 127.375
Hydrophobic surface: 173.641	Hydrophilic surface: 131.781

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Parent related molecule:

MMs00051528
APOLLO-ZINC02379552