MMsINC Database Search


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MMsINC code: MMs00059095

Type: Ionized
Formula: C₅H₅FNO₃-

SMILES:

FC1CC(NC1=O)C(=O)[O-]

InChI:

InChI=1/C5H6FNO3/c6-2-1-3(5(9)10)7-4(2)8/h2-3H,1H2,(H,7,8)(H,9,10)/p-1/t2-,3+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.7444 kcal/mol

Physical Properties
Molecular Weight: 146.097 g/mol	logS: -0.6937	SlogP: -1.6172	Reactive groups: 0

Topological Properties
Globularity: 0.331906	Sterimol/B1: 2.50427	Sterimol/B2: 2.5078	Sterimol/B3: 3.93172
Sterimol/B4: 4.63807	Sterimol/L: 8.8811

Surface and Volume Properties
Accessible surface: 283.514	Positive charged surface: 137.582	Negative charged surface: 145.932	Volume: 112.375
Hydrophobic surface: 79.0315	Hydrophilic surface: 204.4825

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 2

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:

MMs00059094
APOLLO-ZINC04334557