MMsINC Database Search


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MMsINC code: MMs03071105

Type: Ionized
Formula: C₁₇H₁₀F₂NO₃-

SMILES:

Fc1cc(F)cc2c1nc(cc2C(=O)[O-])-c1cc(OC)ccc1

InChI:

InChI=1/C17H11F2NO3/c1-23-11-4-2-3-9(5-11)15-8-13(17(21)22)12-6-10(18)7-14(19)16(12)20-15/h2-8H,1H3,(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.562 kcal/mol

Physical Properties
Molecular Weight: 314.267 g/mol	logS: -5.23879	SlogP: 2.5521	Reactive groups: 0

Topological Properties
Globularity: 0.0174699	Sterimol/B1: 2.6536	Sterimol/B2: 3.09071	Sterimol/B3: 3.44481
Sterimol/B4: 7.11598	Sterimol/L: 15.1194

Surface and Volume Properties
Accessible surface: 504.748	Positive charged surface: 247.526	Negative charged surface: 247.449	Volume: 269.625
Hydrophobic surface: 397.234	Hydrophilic surface: 107.514

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs03071104
PUBCHEM-ZINC03756410