MMsINC Database Search


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MMsINC code: MMs02412909

Type: Neutral
Formula: C₂₀H₂₇FO₂

SMILES:

FC12C(C3=C(CC1O)C(CC3)(C)C)CCC1=CC(=O)CCC12C

InChI:

InChI=1/C20H27FO2/c1-18(2)8-7-14-15-5-4-12-10-13(22)6-9-19(12,3)20(15,21)17(23)11-16(14)18/h10,15,17,23H,4-9,11H2,1-3H3/t15-,17-,19+,20+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.285 kcal/mol

Physical Properties
Molecular Weight: 318.432 g/mol	logS: -3.69269	SlogP: 4.7014	Reactive groups: 1

Topological Properties
Globularity: 0.242723	Sterimol/B1: 2.12422	Sterimol/B2: 2.97441	Sterimol/B3: 5.78725
Sterimol/B4: 6.19722	Sterimol/L: 14.0727

Surface and Volume Properties
Accessible surface: 487.76	Positive charged surface: 323.304	Negative charged surface: 164.456	Volume: 312.875
Hydrophobic surface: 342.673	Hydrophilic surface: 145.087

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.