MMsINC Database Search


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MMsINC code: MMs03229968

Type: Neutral
Formula: C₁₉H₂₇FO

SMILES:

FC1=C2CCCCC2(C2C(C3CCC(=O)C3(CC2)C)C1)C

InChI:

InChI=1/C19H27FO/c1-18-9-4-3-5-15(18)16(20)11-12-13-6-7-17(21)19(13,2)10-8-14(12)18/h12-14H,3-11H2,1-2H3/t12-,13-,14+,18+,19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.456 kcal/mol

Physical Properties
Molecular Weight: 290.422 g/mol	logS: -4.30447	SlogP: 5.3145	Reactive groups: 0

Topological Properties
Globularity: 0.163987	Sterimol/B1: 2.02577	Sterimol/B2: 3.64616	Sterimol/B3: 5.1904
Sterimol/B4: 5.6394	Sterimol/L: 13.4869

Surface and Volume Properties
Accessible surface: 480.007	Positive charged surface: 330.025	Negative charged surface: 149.982	Volume: 291.875
Hydrophobic surface: 408.466	Hydrophilic surface: 71.541

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.