MMsINC Database Search


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MMsINC code: MMs03379544

Type: Neutral
Formula: C₂₀H₂₈O₂

SMILES:

O=C1CCC(C)(C)C(\C=C\C(=C/C=C\C(=C\CO)\C)\C)=C1C

InChI:

InChI=1/C20H28O2/c1-15(7-6-8-16(2)12-14-21)9-10-18-17(3)19(22)11-13-20(18,4)5/h6-10,12,21H,11,13-14H2,1-5H3/b8-6-,10-9+,15-7+,16-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.6701 kcal/mol

Physical Properties
Molecular Weight: 300.442 g/mol	logS: -6.27483	SlogP: 4.6893	Reactive groups: 1

Topological Properties
Globularity: 0.142865	Sterimol/B1: 2.48702	Sterimol/B2: 3.64417	Sterimol/B3: 5.44542
Sterimol/B4: 6.72272	Sterimol/L: 15.21

Surface and Volume Properties
Accessible surface: 592.907	Positive charged surface: 393.409	Negative charged surface: 199.498	Volume: 331.75
Hydrophobic surface: 448.24	Hydrophilic surface: 144.667

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

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Ions/Tautomers related molecules: no related molecules available.