MMsINC Database Search


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MMsINC code: MMs00107251

Type: Neutral
Formula: C₂₂H₁₇FO₂

SMILES:

Fc1ccccc1C(O)C#CC(O)(c1ccccc1)c1ccccc1

InChI:

InChI=1/C22H17FO2/c23-20-14-8-7-13-19(20)21(24)15-16-22(25,17-9-3-1-4-10-17)18-11-5-2-6-12-18/h1-14,21,24-25H/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.9093 kcal/mol

Physical Properties
Molecular Weight: 332.374 g/mol	logS: -5.71238	SlogP: 4.20561	Reactive groups: 0

Topological Properties
Globularity: 0.194718	Sterimol/B1: 2.21988	Sterimol/B2: 3.49111	Sterimol/B3: 4.50522
Sterimol/B4: 8.65816	Sterimol/L: 15.0492

Surface and Volume Properties
Accessible surface: 592.491	Positive charged surface: 304.774	Negative charged surface: 287.717	Volume: 325.25
Hydrophobic surface: 516.234	Hydrophilic surface: 76.257

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.