MMsINC Database Search


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MMsINC code: MMs02661467

Type: Neutral
Formula: C₁₇H₁₇FO₂

SMILES:

Fc1ccc(cc1)C(Oc1cc(ccc1C(C)C)C)=O

InChI:

InChI=1/C17H17FO2/c1-11(2)15-9-4-12(3)10-16(15)20-17(19)13-5-7-14(18)8-6-13/h4-11H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.5011 kcal/mol

Physical Properties
Molecular Weight: 272.319 g/mol	logS: -5.45875	SlogP: 4.47672	Reactive groups: 0

Topological Properties
Globularity: 0.125733	Sterimol/B1: 2.33716	Sterimol/B2: 3.77726	Sterimol/B3: 3.79517
Sterimol/B4: 8.10432	Sterimol/L: 14.4948

Surface and Volume Properties
Accessible surface: 513.167	Positive charged surface: 289.19	Negative charged surface: 223.977	Volume: 269.5
Hydrophobic surface: 452.685	Hydrophilic surface: 60.482

Pharmacophoric Properties
Hydrogen bond donors: 0	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.