MMsINC Database Search


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MMsINC code: MMs00605552

Type: Neutral
Formula: C₂₁H₂₁FO₂

SMILES:

Fc1ccc(cc1)C(CC(=O)c1ccccc1)C1CCCCC1=O

InChI:

InChI=1/C21H21FO2/c22-17-12-10-15(11-13-17)19(18-8-4-5-9-20(18)23)14-21(24)16-6-2-1-3-7-16/h1-3,6-7,10-13,18-19H,4-5,8-9,14H2/t18-,19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.7851 kcal/mol

Physical Properties
Molecular Weight: 324.395 g/mol	logS: -4.60797	SlogP: 4.9416	Reactive groups: 0

Topological Properties
Globularity: 0.116255	Sterimol/B1: 3.77478	Sterimol/B2: 3.83678	Sterimol/B3: 3.94208
Sterimol/B4: 8.32822	Sterimol/L: 15.102

Surface and Volume Properties
Accessible surface: 566.472	Positive charged surface: 334.533	Negative charged surface: 231.938	Volume: 322
Hydrophobic surface: 520.206	Hydrophilic surface: 46.266

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.