MMsINC Database Search


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MMsINC code: MMs00059034

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.9306 kcal/mol

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

Topological Properties
Globularity: 0.12487	Sterimol/B1: 2.87163	Sterimol/B2: 2.9388	Sterimol/B3: 3.44517
Sterimol/B4: 4.10327	Sterimol/L: 10.6748

Surface and Volume Properties
Accessible surface: 327.177	Positive charged surface: 165.416	Negative charged surface: 161.761	Volume: 132.375
Hydrophobic surface: 39.4085	Hydrophilic surface: 287.7685

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

MMs00059035
APOLLO-ZINC04329301