MMsINC Database Search


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MMsINC code: MMs03863220

Type: Neutral
Formula: C₁₉H₂₉FO

SMILES:

FC1CCC2C3C(CCC12C)C1(C(CC(=O)CC1)CC3)C

InChI:

InChI=1/C19H29FO/c1-18-9-7-13(21)11-12(18)3-4-14-15-5-6-17(20)19(15,2)10-8-16(14)18/h12,14-17H,3-11H2,1-2H3/t12-,14+,15-,16+,17+,18+,19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.125 kcal/mol

Physical Properties
Molecular Weight: 292.438 g/mol	logS: -5.07284	SlogP: 5.3562	Reactive groups: 0

Topological Properties
Globularity: 0.303258	Sterimol/B1: 2.07094	Sterimol/B2: 4.41404	Sterimol/B3: 4.50763
Sterimol/B4: 6.67728	Sterimol/L: 12.0426

Surface and Volume Properties
Accessible surface: 466.697	Positive charged surface: 320.397	Negative charged surface: 146.3	Volume: 295.875
Hydrophobic surface: 364.933	Hydrophilic surface: 101.764

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 7

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.