MMsINC Database Search


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MMsINC code: MMs03071817

Type: Ionized
Formula: C₁₉H₁₄F₂NO₂-

SMILES:

Fc1cc(ccc1F)-c1nc2c(cc(cc2)C(C)C)c(c1)C(=O)[O-]

InChI:

InChI=1/C19H15F2NO2/c1-10(2)11-4-6-17-13(7-11)14(19(23)24)9-18(22-17)12-3-5-15(20)16(21)8-12/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)=69.3373 kcal/mol

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

Topological Properties
Globularity: 0.0432959	Sterimol/B1: 2.44148	Sterimol/B2: 3.54235	Sterimol/B3: 4.81722
Sterimol/B4: 6.62623	Sterimol/L: 16.6561

Surface and Volume Properties
Accessible surface: 546.992	Positive charged surface: 266.504	Negative charged surface: 271.68	Volume: 295.875
Hydrophobic surface: 411.608	Hydrophilic surface: 135.384

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:

MMs03071816
PUBCHEM-ZINC03757263