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NCID-ZINC01561753

MMsINC code: MMs02223864

Type: Ionized
Formula: C₅H₈FO₂-

SMILES:

FC(CCC)C(=O)[O-]

InChI:

InChI=1/C5H9FO2/c1-2-3-4(6)5(7)8/h4H,2-3H2,1H3,(H,7,8)/p-1/t4-/m1/s1

Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.1191 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 119.115 g/mol	logS: -1.21472	SlogP: 0.2944	Reactive groups: 0

Topological Properties
Globularity: 0.103051	Sterimol/B1: 2.39633	Sterimol/B2: 2.66051	Sterimol/B3: 2.96851
Sterimol/B4: 3.1806	Sterimol/L: 10.3173

Surface and Volume Properties
Accessible surface: 291.107	Positive charged surface: 161.454	Negative charged surface: 129.652	Volume: 108.375
Hydrophobic surface: 147.626	Hydrophilic surface: 143.481

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 2	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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Parent related molecule:

MMs02223863
NCID-ZINC01561753