MMsINC Database Search


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MMsINC code: MMs03286838

Type: Neutral
Formula: C₂₀H₂₇FO

SMILES:

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

InChI:

InChI=1/C20H27FO/c1-15(9-11-19(21)17(3)12-14-22)8-10-18-16(2)7-6-13-20(18,4)5/h8-12,14H,6-7,13H2,1-5H3/b10-8+,15-9+,17-12-,19-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.2619 kcal/mol

Physical Properties
Molecular Weight: 302.433 g/mol	logS: -6.76958	SlogP: 6.123	Reactive groups: 1

Topological Properties
Globularity: 0.130581	Sterimol/B1: 2.31489	Sterimol/B2: 2.86509	Sterimol/B3: 5.64177
Sterimol/B4: 6.40226	Sterimol/L: 14.5579

Surface and Volume Properties
Accessible surface: 568.172	Positive charged surface: 358.542	Negative charged surface: 209.63	Volume: 320.875
Hydrophobic surface: 479.742	Hydrophilic surface: 88.43

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.