MMsINC Database Search


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MMsINC code: MMs00059069

Type: Neutral
Formula: C₅H₉FN₂O₃

SMILES:

FC(N)(CCC(=O)N)C(O)=O

InChI:

InChI=1/C5H9FN2O3/c6-5(8,4(10)11)2-1-3(7)9/h1-2,8H2,(H2,7,9)(H,10,11)/t5-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.2108 kcal/mol

Physical Properties
Molecular Weight: 164.136 g/mol	logS: -0.01964	SlogP: -0.6191	Reactive groups: 0

Topological Properties
Globularity: 0.102884	Sterimol/B1: 2.92803	Sterimol/B2: 3.10098	Sterimol/B3: 3.45507
Sterimol/B4: 3.46342	Sterimol/L: 10.8495

Surface and Volume Properties
Accessible surface: 331.28	Positive charged surface: 203.717	Negative charged surface: 127.564	Volume: 135.375
Hydrophobic surface: 55.9887	Hydrophilic surface: 275.2913

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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

MMs00059070
APOLLO-ZINC04329345