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ENAMINE-ZINC00134017

MMsINC code: MMs01225006

Type: Ionized
Formula: C₈H₅F₂O₂-

SMILES:

FC(F)(C(=O)[O-])c1ccccc1

InChI:

InChI=1/C8H6F2O2/c9-8(10,7(11)12)6-4-2-1-3-5-6/h1-5H,(H,11,12)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.132 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 171.122 g/mol	logS: -2.31807	SlogP: 0.8398	Reactive groups: 0

Topological Properties
Globularity: 0.114192	Sterimol/B1: 2.9293	Sterimol/B2: 2.95847	Sterimol/B3: 3.64007
Sterimol/B4: 3.64014	Sterimol/L: 9.64322

Surface and Volume Properties
Accessible surface: 318.372	Positive charged surface: 116.467	Negative charged surface: 201.905	Volume: 139.625
Hydrophobic surface: 179.041	Hydrophilic surface: 139.331

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

search links for this molecule:

Parent related molecule:

MMs01225005
ENAMINE-ZINC00134017