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APOLLO-ZINC01556414

MMsINC code: MMs00049461

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.1531 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: 0.234789	Sterimol/B1: 3.01384	Sterimol/B2: 3.08107	Sterimol/B3: 3.32209
Sterimol/B4: 3.57743	Sterimol/L: 8.3821

Surface and Volume Properties
Accessible surface: 270.74	Positive charged surface: 145.28	Negative charged surface: 125.46	Volume: 101.875
Hydrophobic surface: 88.2936	Hydrophilic surface: 182.4464

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:

MMs00049460
APOLLO-ZINC01556414