MMsINC Database Search


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MMsINC code: MMs02267113

Type: Neutral
Formula: C₁₉H₁₁F₃O₂

SMILES:

FC(F)(F)c1cc(ccc1)C1OC(=O)c2c1ccc1c2cccc1

InChI:

InChI=1/C19H11F3O2/c20-19(21,22)13-6-3-5-12(10-13)17-15-9-8-11-4-1-2-7-14(11)16(15)18(23)24-17/h1-10,17H/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.2636 kcal/mol

Physical Properties
Molecular Weight: 328.289 g/mol	logS: -6.59134	SlogP: 5.5254	Reactive groups: 0

Topological Properties
Globularity: 0.0903778	Sterimol/B1: 3.22565	Sterimol/B2: 3.68106	Sterimol/B3: 4.59856
Sterimol/B4: 5.68903	Sterimol/L: 15.1544

Surface and Volume Properties
Accessible surface: 517.855	Positive charged surface: 202.61	Negative charged surface: 304.174	Volume: 281
Hydrophobic surface: 357.552	Hydrophilic surface: 160.303

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.