MMsINC Database Search


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MMsINC code: MMs03067451

Type: Ionized
Formula: C₁₆H₉F₃NO₂-

SMILES:

Fc1cc(F)ccc1-c1[nH]c2c(cccc2F)c1CC(=O)[O-]

InChI:

InChI=1/C16H10F3NO2/c17-8-4-5-10(13(19)6-8)15-11(7-14(21)22)9-2-1-3-12(18)16(9)20-15/h1-6,20H,7H2,(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.2483 kcal/mol

Physical Properties
Molecular Weight: 304.247 g/mol	logS: -5.24622	SlogP: 2.54457	Reactive groups: 0

Topological Properties
Globularity: 0.0788796	Sterimol/B1: 2.94158	Sterimol/B2: 4.27445	Sterimol/B3: 4.74068
Sterimol/B4: 5.46603	Sterimol/L: 14.2268

Surface and Volume Properties
Accessible surface: 477.644	Positive charged surface: 198.154	Negative charged surface: 274.913	Volume: 252.125
Hydrophobic surface: 381.302	Hydrophilic surface: 96.342

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

MMs03067450
PUBCHEM-ZINC03742543