MMsINC Database Search


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MMsINC code: MMs03286364

Type: Neutral
Formula: C₁₈H₁₃F₃O₂

SMILES:

FC(F)(F)C(OC(=O)C)c1c2c(c3c(c1)cccc3)cccc2

InChI:

InChI=1/C18H13F3O2/c1-11(22)23-17(18(19,20)21)16-10-12-6-2-3-7-13(12)14-8-4-5-9-15(14)16/h2-10,17H,1H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.2168 kcal/mol

Physical Properties
Molecular Weight: 318.294 g/mol	logS: -6.61272	SlogP: 5.6749	Reactive groups: 0

Topological Properties
Globularity: 0.0846863	Sterimol/B1: 2.23582	Sterimol/B2: 4.22188	Sterimol/B3: 5.09115
Sterimol/B4: 7.5264	Sterimol/L: 13.7041

Surface and Volume Properties
Accessible surface: 513.067	Positive charged surface: 223.168	Negative charged surface: 267.644	Volume: 276.25
Hydrophobic surface: 398.962	Hydrophilic surface: 114.105

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

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Ions/Tautomers related molecules: no related molecules available.