MMsINC Database Search


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MMsINC code: MMs03778196

Type: Neutral
Formula: C₁₈H₂₇FO₂

SMILES:

FC1CC2(C(C3C1C1C(CC(=O)CC1)CC3)CCC2O)C

InChI:

InChI=1/C18H27FO2/c1-18-9-15(19)17-12-5-3-11(20)8-10(12)2-4-13(17)14(18)6-7-16(18)21/h10,12-17,21H,2-9H2,1H3/t10-,12-,13+,14-,15-,16-,17-,18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.492 kcal/mol

Physical Properties
Molecular Weight: 294.41 g/mol	logS: -2.89951	SlogP: 3.9369	Reactive groups: 0

Topological Properties
Globularity: 0.122734	Sterimol/B1: 1.99236	Sterimol/B2: 4.01899	Sterimol/B3: 4.85756
Sterimol/B4: 4.88482	Sterimol/L: 14.0664

Surface and Volume Properties
Accessible surface: 477.077	Positive charged surface: 342.746	Negative charged surface: 134.33	Volume: 288.875
Hydrophobic surface: 350.874	Hydrophilic surface: 126.203

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 8

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.