MMsINC Database Search


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MMsINC code: MMs01340666

Type: Tautomer
Formula: C₁₀H₅F₂O₃-

SMILES:

Fc1cc(ccc1F)C(=O)\C=C\C(=O)[O-]

InChI:

InChI=1/C10H6F2O3/c11-7-2-1-6(5-8(7)12)9(13)3-4-10(14)15/h1-5H,(H,14,15)/p-1/b4-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.4089 kcal/mol

Physical Properties
Molecular Weight: 211.143 g/mol	logS: -3.04186	SlogP: 0.4536	Reactive groups: 1

Topological Properties
Globularity: 0.0186203	Sterimol/B1: 2.45166	Sterimol/B2: 2.54064	Sterimol/B3: 2.57945
Sterimol/B4: 5.47817	Sterimol/L: 13.2725

Surface and Volume Properties
Accessible surface: 378.301	Positive charged surface: 138.074	Negative charged surface: 240.227	Volume: 170.5
Hydrophobic surface: 230.065	Hydrophilic surface: 148.236

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs01340665
ENAMINE-ZINC03267994