MMsINC Database Search


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MMsINC code: MMs02233423

Type: Ionized
Formula: C₅H₇FNO₄-

SMILES:

FC(C(N)C(=O)[O-])C(OC)=O

InChI:

InChI=1/C5H8FNO4/c1-11-5(10)2(6)3(7)4(8)9/h2-3H,7H2,1H3,(H,8,9)/p-1/t2-,3-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.8115 kcal/mol

Physical Properties
Molecular Weight: 164.112 g/mol	logS: -0.27005	SlogP: -2.0054	Reactive groups: 1

Topological Properties
Globularity: 0.164129	Sterimol/B1: 2.34814	Sterimol/B2: 3.48059	Sterimol/B3: 3.67236
Sterimol/B4: 3.76123	Sterimol/L: 10.4715

Surface and Volume Properties
Accessible surface: 322.566	Positive charged surface: 181.99	Negative charged surface: 140.576	Volume: 128.5
Hydrophobic surface: 119.374	Hydrophilic surface: 203.192

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

search links for this molecule:

Parent related molecule:

MMs02233422
NCID-ZINC01574177