MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00059090

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)=27.2153 kcal/mol

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

Topological Properties
Globularity: 0.149274	Sterimol/B1: 2.36664	Sterimol/B2: 2.71869	Sterimol/B3: 3.14439
Sterimol/B4: 4.60348	Sterimol/L: 9.2793

Surface and Volume Properties
Accessible surface: 290.962	Positive charged surface: 162.219	Negative charged surface: 128.743	Volume: 113.25
Hydrophobic surface: 80.3738	Hydrophilic surface: 210.5882

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

search links for this molecule:

Ions/Tautomers related molecules

MMs00059091
APOLLO-ZINC04334554