MMsINC Database Search


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MMsINC code: MMs01352293

Type: Ionized
Formula: C₁₀H₈F₂NO₄-

SMILES:

FC(F)Oc1cc(ccc1)C(=O)NCC(=O)[O-]

InChI:

InChI=1/C10H9F2NO4/c11-10(12)17-7-3-1-2-6(4-7)9(16)13-5-8(14)15/h1-4,10H,5H2,(H,13,16)(H,14,15)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.1306 kcal/mol

Physical Properties
Molecular Weight: 244.173 g/mol	logS: -1.92155	SlogP: 0.1876	Reactive groups: 0

Topological Properties
Globularity: 0.0236695	Sterimol/B1: 2.29526	Sterimol/B2: 2.56634	Sterimol/B3: 3.06671
Sterimol/B4: 5.5983	Sterimol/L: 14.7935

Surface and Volume Properties
Accessible surface: 421.35	Positive charged surface: 199.5	Negative charged surface: 221.85	Volume: 195.375
Hydrophobic surface: 197.914	Hydrophilic surface: 223.436

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 0

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:

MMs01352292
ENAMINE-ZINC03289283