MMsINC Database Search


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MMsINC code: MMs02108269

Type: Neutral
Formula: C₁₄H₈F₃NO

SMILES:

FC(F)(F)c1ccc(cc1)-c1oc2c(n1)cccc2

InChI:

InChI=1/C14H8F3NO/c15-14(16,17)10-7-5-9(6-8-10)13-18-11-3-1-2-4-12(11)19-13/h1-8H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.1141 kcal/mol

Physical Properties
Molecular Weight: 263.218 g/mol	logS: -5.7571	SlogP: 4.8251	Reactive groups: 0

Topological Properties
Globularity: 0.00676395	Sterimol/B1: 2.15453	Sterimol/B2: 2.81623	Sterimol/B3: 3.25682
Sterimol/B4: 4.65764	Sterimol/L: 14.6073

Surface and Volume Properties
Accessible surface: 455.737	Positive charged surface: 189.45	Negative charged surface: 266.288	Volume: 217.75
Hydrophobic surface: 313.044	Hydrophilic surface: 142.693

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.