MMsINC Database Search


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MMsINC code: MMs02400928

Type: Neutral
Formula: C₁₉H₂₇FO₂

SMILES:

FC1C2CCC3C4CCC(=O)C4(CCC3C2(CCC1=O)C)C

InChI:

InChI=1/C19H27FO2/c1-18-10-8-15(21)17(20)14(18)4-3-11-12-5-6-16(22)19(12,2)9-7-13(11)18/h11-14,17H,3-10H2,1-2H3/t11-,12+,13-,14-,17-,18+,19+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.232 kcal/mol

Physical Properties
Molecular Weight: 306.421 g/mol	logS: -4.25567	SlogP: 4.5352	Reactive groups: 0

Topological Properties
Globularity: 0.16326	Sterimol/B1: 1.969	Sterimol/B2: 3.91077	Sterimol/B3: 4.85205
Sterimol/B4: 5.54298	Sterimol/L: 13.5323

Surface and Volume Properties
Accessible surface: 482.387	Positive charged surface: 309.603	Negative charged surface: 172.784	Volume: 298.625
Hydrophobic surface: 341.392	Hydrophilic surface: 140.995

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.