MMsINC Database Search


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MMsINC code: MMs03071121

Type: Ionized
Formula: C₁₉H₁₄F₂NO₂-

SMILES:

Fc1cc(F)cc2c1nc(cc2C(=O)[O-])-c1ccc(cc1)C(C)C

InChI:

InChI=1/C19H15F2NO2/c1-10(2)11-3-5-12(6-4-11)17-9-15(19(23)24)14-7-13(20)8-16(21)18(14)22-17/h3-10H,1-2H3,(H,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.7572 kcal/mol

Physical Properties
Molecular Weight: 326.322 g/mol	logS: -6.69277	SlogP: 3.6669	Reactive groups: 0

Topological Properties
Globularity: 0.0340236	Sterimol/B1: 2.09266	Sterimol/B2: 4.18041	Sterimol/B3: 4.75429
Sterimol/B4: 6.1487	Sterimol/L: 16.7595

Surface and Volume Properties
Accessible surface: 545.732	Positive charged surface: 266.586	Negative charged surface: 269.662	Volume: 297.75
Hydrophobic surface: 410.736	Hydrophilic surface: 134.996

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

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Parent related molecule:

MMs03071120
PUBCHEM-ZINC03756422