MMsINC Database Search


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MMsINC code: MMs00914116

Type: Ionized
Formula: C₁₄H₈F₄NO₂-

SMILES:

Fc1c(C(=O)[O-])c(Nc2ccc(cc2)C)c(F)c(F)c1F

InChI:

InChI=1/C14H9F4NO2/c1-6-2-4-7(5-3-6)19-13-8(14(20)21)9(15)10(16)11(17)12(13)18/h2-5,19H,1H3,(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.3185 kcal/mol

Physical Properties
Molecular Weight: 298.215 g/mol	logS: -4.88889	SlogP: 2.65852	Reactive groups: 0

Topological Properties
Globularity: 0.0282396	Sterimol/B1: 2.62193	Sterimol/B2: 2.73533	Sterimol/B3: 4.33861
Sterimol/B4: 5.07757	Sterimol/L: 13.992

Surface and Volume Properties
Accessible surface: 462.132	Positive charged surface: 202.888	Negative charged surface: 259.243	Volume: 235
Hydrophobic surface: 384.364	Hydrophilic surface: 77.768

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:

MMs00914115
CHEMDIV-ZINC03651439