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APOLLO-ZINC01556411

MMsINC code: MMs00049457

Type: Ionized
Formula: C₄H₇FNO₂-

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)/p-1/t2-,3-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.2049 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 120.103 g/mol	logS: -0.18909	SlogP: -1.1585	Reactive groups: 1

Topological Properties
Globularity: 0.176264	Sterimol/B1: 2.66913	Sterimol/B2: 2.96798	Sterimol/B3: 3.20168
Sterimol/B4: 3.92838	Sterimol/L: 9.06866

Surface and Volume Properties
Accessible surface: 270.245	Positive charged surface: 144.181	Negative charged surface: 126.064	Volume: 101.125
Hydrophobic surface: 87.1095	Hydrophilic surface: 183.1355

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	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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Parent related molecule:

MMs00049456
APOLLO-ZINC01556411