MMsINC Database Search


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MMsINC code: MMs02639663

Type: Neutral
Formula: C₁₇H₁₈F₃NO₂

SMILES:

FC(F)(F)C(=O)C=1CCC\C(=C/c2ccc(N(C)C)cc2)\C=1O

InChI:

InChI=1/C17H18F3NO2/c1-21(2)13-8-6-11(7-9-13)10-12-4-3-5-14(15(12)22)16(23)17(18,19)20/h6-10,22H,3-5H2,1-2H3/b12-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.179 kcal/mol

Physical Properties
Molecular Weight: 325.33 g/mol	logS: -3.83299	SlogP: 4.6833	Reactive groups: 1

Topological Properties
Globularity: 0.0466402	Sterimol/B1: 3.51311	Sterimol/B2: 3.68757	Sterimol/B3: 4.02654
Sterimol/B4: 4.57819	Sterimol/L: 17.1634

Surface and Volume Properties
Accessible surface: 543.95	Positive charged surface: 322.192	Negative charged surface: 221.758	Volume: 288.875
Hydrophobic surface: 383.83	Hydrophilic surface: 160.12

Pharmacophoric Properties
Hydrogen bond donors: 2	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.