MMsINC Database Search


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MMsINC code: MMs02470418

Type: Neutral
Formula: C₁₃H₁₆F₃NO₃

SMILES:

FC(F)(F)c1cc(ccc1)C1(OCCN(C1)CCO)O

InChI:

InChI=1/C13H16F3NO3/c14-13(15,16)11-3-1-2-10(8-11)12(19)9-17(4-6-18)5-7-20-12/h1-3,8,18-19H,4-7,9H2/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.7794 kcal/mol

Physical Properties
Molecular Weight: 291.269 g/mol	logS: -2.25524	SlogP: 1.798	Reactive groups: 0

Topological Properties
Globularity: 0.13578	Sterimol/B1: 2.26671	Sterimol/B2: 3.26918	Sterimol/B3: 4.99841
Sterimol/B4: 6.11867	Sterimol/L: 12.9584

Surface and Volume Properties
Accessible surface: 484.497	Positive charged surface: 300.127	Negative charged surface: 184.369	Volume: 247.125
Hydrophobic surface: 296.365	Hydrophilic surface: 188.132

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.