MMsINC Database Search


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MMsINC code: MMs00914126

Type: Ionized
Formula: C₁₅H₁₀F₄NO₂-

SMILES:

Fc1c(C(=O)[O-])c(Nc2cc(ccc2C)C)c(F)c(F)c1F

InChI:

InChI=1/C15H11F4NO2/c1-6-3-4-7(2)8(5-6)20-14-9(15(21)22)10(16)11(17)12(18)13(14)19/h3-5,20H,1-2H3,(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.7025 kcal/mol

Physical Properties
Molecular Weight: 312.242 g/mol	logS: -5.04936	SlogP: 2.96694	Reactive groups: 0

Topological Properties
Globularity: 0.135587	Sterimol/B1: 2.96927	Sterimol/B2: 3.07175	Sterimol/B3: 4.5143
Sterimol/B4: 5.54684	Sterimol/L: 13.5261

Surface and Volume Properties
Accessible surface: 478.175	Positive charged surface: 217.684	Negative charged surface: 260.491	Volume: 252
Hydrophobic surface: 400.637	Hydrophilic surface: 77.538

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

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Parent related molecule:

MMs00914125
CHEMDIV-ZINC03651449