MMsINC Database Search


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MMsINC code: MMs01207758

Type: Neutral
Formula: C₁₈H₁₄F₃NO₂

SMILES:

FC(F)(F)c1ccc(cc1)C(CC(O)=O)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C18H14F3NO2/c19-18(20,21)12-7-5-11(6-8-12)14(9-17(23)24)15-10-22-16-4-2-1-3-13(15)16/h1-8,10,14,22H,9H2,(H,23,24)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.2492 kcal/mol

Physical Properties
Molecular Weight: 333.309 g/mol	logS: -4.28658	SlogP: 5.1048	Reactive groups: 0

Topological Properties
Globularity: 0.196599	Sterimol/B1: 2.45562	Sterimol/B2: 2.6892	Sterimol/B3: 5.81385
Sterimol/B4: 7.57063	Sterimol/L: 14.3354

Surface and Volume Properties
Accessible surface: 534.733	Positive charged surface: 246.028	Negative charged surface: 285.687	Volume: 285.875
Hydrophobic surface: 310.671	Hydrophilic surface: 224.062

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs01207759
COMGENEX-ZINC06775577