MMsINC Database Search


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MMsINC code: MMs01229221

Type: Neutral
Formula: C₁₇H₁₅F₂NO₂

SMILES:

FC(F)Oc1cc(ccc1)C(=O)Nc1cc2CCCc2cc1

InChI:

InChI=1/C17H15F2NO2/c18-17(19)22-15-6-2-5-13(10-15)16(21)20-14-8-7-11-3-1-4-12(11)9-14/h2,5-10,17H,1,3-4H2,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.1368 kcal/mol

Physical Properties
Molecular Weight: 303.308 g/mol	logS: -4.85014	SlogP: 4.44884	Reactive groups: 0

Topological Properties
Globularity: 0.0191594	Sterimol/B1: 2.24432	Sterimol/B2: 2.50813	Sterimol/B3: 3.63747
Sterimol/B4: 5.94757	Sterimol/L: 17.6365

Surface and Volume Properties
Accessible surface: 523.235	Positive charged surface: 298.569	Negative charged surface: 224.666	Volume: 272.875
Hydrophobic surface: 399.292	Hydrophilic surface: 123.943

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.