MMsINC Database Search


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MMsINC code: MMs00059094

Type: Neutral
Formula: C₅H₆FNO₃

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)/t2-,3+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.1684 kcal/mol

Physical Properties
Molecular Weight: 147.105 g/mol	logS: -0.43325	SlogP: -0.2825	Reactive groups: 0

Topological Properties
Globularity: 0.253531	Sterimol/B1: 2.23023	Sterimol/B2: 2.75524	Sterimol/B3: 3.48125
Sterimol/B4: 4.61218	Sterimol/L: 9.03843

Surface and Volume Properties
Accessible surface: 288.615	Positive charged surface: 160.447	Negative charged surface: 128.167	Volume: 114.875
Hydrophobic surface: 79.0789	Hydrophilic surface: 209.5361

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	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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Ions/Tautomers related molecules

MMs00059095
APOLLO-ZINC04334557