MMsINC Database Search


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MMsINC code: MMs03071439

Type: Ionized
Formula: C₁₉H₁₄F₂NO₂-

SMILES:

Fc1cc(F)ccc1-c1nc2c(cccc2C(C)C)c(c1)C(=O)[O-]

InChI:

InChI=1/C19H15F2NO2/c1-10(2)12-4-3-5-13-15(19(23)24)9-17(22-18(12)13)14-7-6-11(20)8-16(14)21/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)=69.5806 kcal/mol

Physical Properties
Molecular Weight: 326.322 g/mol	logS: -6.37932	SlogP: 3.6669	Reactive groups: 0

Topological Properties
Globularity: 0.096005	Sterimol/B1: 2.42601	Sterimol/B2: 2.56309	Sterimol/B3: 4.86321
Sterimol/B4: 9.19603	Sterimol/L: 13.8191

Surface and Volume Properties
Accessible surface: 541.616	Positive charged surface: 265.694	Negative charged surface: 267.661	Volume: 294.875
Hydrophobic surface: 412.567	Hydrophilic surface: 129.049

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:

MMs03071438
PUBCHEM-ZINC03756829