MMsINC Database Search


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MMsINC code: MMs00083819

Type: Neutral
Formula: C₁₃H₁₂F₃NO

SMILES:

FC(F)(F)c1cc2c3c([nH]c2cc1)C(O)CCC3

InChI:

InChI=1/C13H12F3NO/c14-13(15,16)7-4-5-10-9(6-7)8-2-1-3-11(18)12(8)17-10/h4-6,11,17-18H,1-3H2/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.6087 kcal/mol

Physical Properties
Molecular Weight: 255.239 g/mol	logS: -3.24268	SlogP: 3.96337	Reactive groups: 0

Topological Properties
Globularity: 0.0422957	Sterimol/B1: 2.92862	Sterimol/B2: 2.93362	Sterimol/B3: 3.32771
Sterimol/B4: 5.21626	Sterimol/L: 13.0019

Surface and Volume Properties
Accessible surface: 431.427	Positive charged surface: 226.621	Negative charged surface: 198.994	Volume: 214.25
Hydrophobic surface: 254.335	Hydrophilic surface: 177.092

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.