MMsINC Database Search


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MMsINC code: MMs02180271

Type: Neutral
Formula: C₁₇H₁₁F₂O+

SMILES:

Fc1ccc(cc1)-c1cc([o+]cc1)-c1ccc(F)cc1

InChI:

InChI=1/C17H11F2O/c18-15-5-1-12(2-6-15)14-9-10-20-17(11-14)13-3-7-16(19)8-4-13/h1-11H/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.7667 kcal/mol

Physical Properties
Molecular Weight: 269.27 g/mol	logS: -6.6693	SlogP: 5.1729	Reactive groups: 0

Topological Properties
Globularity: 9.60319e-07	Sterimol/B1: 2.10002	Sterimol/B2: 2.10284	Sterimol/B3: 4.49323
Sterimol/B4: 5.33872	Sterimol/L: 15.2708

Surface and Volume Properties
Accessible surface: 475.459	Positive charged surface: 223.235	Negative charged surface: 235.617	Volume: 248.125
Hydrophobic surface: 467.405	Hydrophilic surface: 8.054

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
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.