MMsINC Database Search


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MMsINC code: MMs00273106

Type: Neutral
Formula: C₁₈H₁₃F₄NO₂

SMILES:

Fc1ccccc1OCCn1cc(c2c1cccc2)C(=O)C(F)(F)F

InChI:

InChI=1/C18H13F4NO2/c19-14-6-2-4-8-16(14)25-10-9-23-11-13(17(24)18(20,21)22)12-5-1-3-7-15(12)23/h1-8,11H,9-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.3671 kcal/mol

Physical Properties
Molecular Weight: 351.299 g/mol	logS: -5.09639	SlogP: 5.2907	Reactive groups: 0

Topological Properties
Globularity: 0.0976369	Sterimol/B1: 2.89325	Sterimol/B2: 3.78651	Sterimol/B3: 4.3671
Sterimol/B4: 8.20741	Sterimol/L: 15.3153

Surface and Volume Properties
Accessible surface: 563.128	Positive charged surface: 244.603	Negative charged surface: 312.681	Volume: 294.5
Hydrophobic surface: 415.808	Hydrophilic surface: 147.32

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

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Ions/Tautomers related molecules: no related molecules available.