MMsINC Database Search


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MMsINC code: MMs01755007

Type: Neutral
Formula: C₁₈H₁₆F₃NO₂

SMILES:

FC(F)(F)C(O)(CC(=O)C)c1cc2c3c(n(c2cc1)C)cccc3

InChI:

InChI=1/C18H16F3NO2/c1-11(23)10-17(24,18(19,20)21)12-7-8-16-14(9-12)13-5-3-4-6-15(13)22(16)2/h3-9,24H,10H2,1-2H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.1559 kcal/mol

Physical Properties
Molecular Weight: 335.325 g/mol	logS: -4.49011	SlogP: 5.1511	Reactive groups: 1

Topological Properties
Globularity: 0.122013	Sterimol/B1: 2.14933	Sterimol/B2: 3.61493	Sterimol/B3: 5.83979
Sterimol/B4: 6.1568	Sterimol/L: 14.4678

Surface and Volume Properties
Accessible surface: 527.775	Positive charged surface: 272.17	Negative charged surface: 245.212	Volume: 293.375
Hydrophobic surface: 393.515	Hydrophilic surface: 134.26

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.