MMsINC Database Search


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MMsINC code: MMs00052039

Type: Ionized
Formula: C₉H₈F₂NO₂-

SMILES:

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

InChI:

InChI=1/C9H9F2NO2/c10-9(11,7(12)8(13)14)6-4-2-1-3-5-6/h1-5,7H,12H2,(H,13,14)/p-1/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.6867 kcal/mol

Physical Properties
Molecular Weight: 200.164 g/mol	logS: -2.00943	SlogP: 0.1671	Reactive groups: 1

Topological Properties
Globularity: 0.119389	Sterimol/B1: 3.03019	Sterimol/B2: 3.42285	Sterimol/B3: 3.56112
Sterimol/B4: 3.7657	Sterimol/L: 11.6419

Surface and Volume Properties
Accessible surface: 359.386	Positive charged surface: 158.158	Negative charged surface: 201.228	Volume: 166.5
Hydrophobic surface: 193.261	Hydrophilic surface: 166.125

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	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

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Parent related molecule:

MMs00052038
APOLLO-ZINC02386498