MMsINC Database Search


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MMsINC code: MMs03379491

Type: Neutral
Formula: C₂₀H₂₇FO

SMILES:

FC(=O)\C=C(\C=C/C=C(\C=C\C=1C(CCCC=1C)(C)C)/C)/C

InChI:

InChI=1/C20H27FO/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3/b9-6-,12-11+,15-8+,16-14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.638 kcal/mol

Physical Properties
Molecular Weight: 302.433 g/mol	logS: -8.31259	SlogP: 6.2796	Reactive groups: 1

Topological Properties
Globularity: 0.131231	Sterimol/B1: 2.27288	Sterimol/B2: 2.76797	Sterimol/B3: 6.297
Sterimol/B4: 6.33476	Sterimol/L: 14.7829

Surface and Volume Properties
Accessible surface: 575.526	Positive charged surface: 365.613	Negative charged surface: 209.914	Volume: 325.375
Hydrophobic surface: 459.951	Hydrophilic surface: 115.575

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

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.