MMsINC Database Search


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MMsINC code: MMs02662618

Type: Neutral
Formula: C₁₇H₁₇FO₂

SMILES:

Fc1ccccc1C(Oc1cc(ccc1C(C)C)C)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.87 kcal/mol

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

Topological Properties
Globularity: 0.130108	Sterimol/B1: 2.33919	Sterimol/B2: 3.79503	Sterimol/B3: 4.04579
Sterimol/B4: 8.10351	Sterimol/L: 14.2165

Surface and Volume Properties
Accessible surface: 510.708	Positive charged surface: 294.509	Negative charged surface: 216.199	Volume: 270.875
Hydrophobic surface: 452.276	Hydrophilic surface: 58.432

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.