MMsINC Database Search


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MMsINC code: MMs02808576

Type: Neutral
Formula: C₁₆H₁₃F₅O

SMILES:

Fc1ccc(cc1)CC(O)(Cc1ccc(F)cc1)C(F)(F)F

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.7833 kcal/mol

Physical Properties
Molecular Weight: 316.269 g/mol	logS: -4.71969	SlogP: 4.46324	Reactive groups: 0

Topological Properties
Globularity: 0.111382	Sterimol/B1: 2.64034	Sterimol/B2: 3.29746	Sterimol/B3: 3.65417
Sterimol/B4: 4.82481	Sterimol/L: 14.6724

Surface and Volume Properties
Accessible surface: 467.573	Positive charged surface: 220.779	Negative charged surface: 246.794	Volume: 258.25
Hydrophobic surface: 397.043	Hydrophilic surface: 70.53

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.