MMsINC Database Search


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MMsINC code: MMs02141133

Type: Neutral
Formula: C₁₃H₁₁F₂NO₂

SMILES:

Fc1cc(F)ccc1NC(=O)c1cc(oc1C)C

InChI:

InChI=1/C13H11F2NO2/c1-7-5-10(8(2)18-7)13(17)16-12-4-3-9(14)6-11(12)15/h3-6H,1-2H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.1884 kcal/mol

Physical Properties
Molecular Weight: 251.232 g/mol	logS: -4.17026	SlogP: 3.42694	Reactive groups: 0

Topological Properties
Globularity: 0.0225199	Sterimol/B1: 2.34208	Sterimol/B2: 2.50195	Sterimol/B3: 2.74783
Sterimol/B4: 6.31267	Sterimol/L: 14.7466

Surface and Volume Properties
Accessible surface: 458.157	Positive charged surface: 231.575	Negative charged surface: 226.582	Volume: 220.625
Hydrophobic surface: 419.233	Hydrophilic surface: 38.924

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	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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Ions/Tautomers related molecules: no related molecules available.