MMsINC Database Search


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MMsINC code: MMs03202038

Type: Ionized
Formula: C₆H₈FNO₄-2

SMILES:

FCC(N)(CCC(=O)[O-])C(=O)[O-]

InChI:

InChI=1/C6H10FNO4/c7-3-6(8,5(11)12)2-1-4(9)10/h1-3,8H2,(H,9,10)(H,11,12)/p-2/t6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.0599 kcal/mol

Physical Properties
Molecular Weight: 177.131 g/mol	logS: -0.20186	SlogP: -3.0666	Reactive groups: 1

Topological Properties
Globularity: 0.236987	Sterimol/B1: 2.83027	Sterimol/B2: 3.37699	Sterimol/B3: 3.78177
Sterimol/B4: 4.47625	Sterimol/L: 10.758

Surface and Volume Properties
Accessible surface: 328.123	Positive charged surface: 153.649	Negative charged surface: 174.474	Volume: 141.5
Hydrophobic surface: 84.6727	Hydrophilic surface: 243.4503

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 4	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

search links for this molecule:

Parent related molecule:

MMs03202037
PUBCHEM-ZINC05113952