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MMsINC code: MMs00051490

Type: Neutral
Formula: C₅H₇F₂NO₄

SMILES:

FC(F)(CC(N)C(O)=O)C(O)=O

InChI:

InChI=1/C5H7F2NO4/c6-5(7,4(11)12)1-2(8)3(9)10/h2H,1,8H2,(H,9,10)(H,11,12)/t2-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.4995 kcal/mol

Physical Properties
Molecular Weight: 183.11 g/mol	logS: -0.17869	SlogP: -0.0718	Reactive groups: 0

Topological Properties
Globularity: 0.109218	Sterimol/B1: 2.66613	Sterimol/B2: 2.93441	Sterimol/B3: 3.50881
Sterimol/B4: 4.11032	Sterimol/L: 10.7212

Surface and Volume Properties
Accessible surface: 332.096	Positive charged surface: 174.333	Negative charged surface: 157.763	Volume: 132.5
Hydrophobic surface: 39.4831	Hydrophilic surface: 292.6129

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	Acid groups: 0	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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Ions/Tautomers related molecules

MMs00051491
APOLLO-ZINC02379324