MMsINC Database Search


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MMsINC code: MMs00047731

Type: Neutral
Formula: C₁₆H₁₃F₅O

SMILES:

Fc1cc(F)ccc1COC(Cc1ccccc1)C(F)(F)F

InChI:

InChI=1/C16H13F5O/c17-13-7-6-12(14(18)9-13)10-22-15(16(19,20)21)8-11-4-2-1-3-5-11/h1-7,9,15H,8,10H2/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.0085 kcal/mol

Physical Properties
Molecular Weight: 316.269 g/mol	logS: -5.0034	SlogP: 5.34127	Reactive groups: 0

Topological Properties
Globularity: 0.171227	Sterimol/B1: 2.5001	Sterimol/B2: 3.58985	Sterimol/B3: 4.17575
Sterimol/B4: 8.28245	Sterimol/L: 12.9463

Surface and Volume Properties
Accessible surface: 505.12	Positive charged surface: 217.761	Negative charged surface: 287.359	Volume: 266.875
Hydrophobic surface: 410.729	Hydrophilic surface: 94.391

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.