MMsINC Database Search


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MMsINC code: MMs02423005

Type: Neutral
Formula: C₁₈H₂₃FO₂

SMILES:

FC1CC=2C3C(C4CCC(=O)C4(CC3)C)CCC=2CC1=O

InChI:

InChI=1/C18H23FO2/c1-18-7-6-11-12(14(18)4-5-17(18)21)3-2-10-8-16(20)15(19)9-13(10)11/h11-12,14-15H,2-9H2,1H3/t11-,12+,14+,15+,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.0736 kcal/mol

Physical Properties
Molecular Weight: 290.378 g/mol	logS: -3.46669	SlogP: 4.2093	Reactive groups: 0

Topological Properties
Globularity: 0.160064	Sterimol/B1: 2.03033	Sterimol/B2: 3.11071	Sterimol/B3: 5.50454
Sterimol/B4: 5.62222	Sterimol/L: 13.9637

Surface and Volume Properties
Accessible surface: 476.893	Positive charged surface: 317.455	Negative charged surface: 159.438	Volume: 277.75
Hydrophobic surface: 335.151	Hydrophilic surface: 141.742

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 5

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.