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APOLLO-ZINC01556411

MMsINC code: MMs00049456

Type: Neutral
Formula: C₄H₈FNO₂

SMILES:

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

InChI:

InChI=1/C4H8FNO2/c1-2(5)3(6)4(7)8/h2-3H,6H2,1H3,(H,7,8)/t2-,3-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.3199 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 121.111 g/mol	logS: 0.07136	SlogP: 0.1762	Reactive groups: 1

Topological Properties
Globularity: 0.161423	Sterimol/B1: 2.92818	Sterimol/B2: 2.97488	Sterimol/B3: 3.03074
Sterimol/B4: 4.13296	Sterimol/L: 8.86737

Surface and Volume Properties
Accessible surface: 274.635	Positive charged surface: 165.218	Negative charged surface: 109.416	Volume: 107.125
Hydrophobic surface: 82.1673	Hydrophilic surface: 192.4677

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

MMs00049457
APOLLO-ZINC01556411