MMsINC Database Search


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MMsINC code: MMs03362980

Type: Ionized
Formula: C₉H₆F₂NO₃-

SMILES:

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

InChI:

InChI=1/C9H7F2NO3/c10-6-2-1-5(3-7(6)11)9(15)12-4-8(13)14/h1-3H,4H2,(H,12,15)(H,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.5045 kcal/mol

Physical Properties
Molecular Weight: 214.147 g/mol	logS: -2.37726	SlogP: -0.5555	Reactive groups: 0

Topological Properties
Globularity: 0.0223069	Sterimol/B1: 2.35389	Sterimol/B2: 2.55299	Sterimol/B3: 2.70573
Sterimol/B4: 5.51236	Sterimol/L: 13.1328

Surface and Volume Properties
Accessible surface: 381.186	Positive charged surface: 167.088	Negative charged surface: 214.098	Volume: 170.75
Hydrophobic surface: 242.66	Hydrophilic surface: 138.526

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs03362979
PUBCHEM-ZINC05730975