MMsINC Database Search


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MMsINC code: MMs03373642

Type: Neutral
Formula: C₂₀H₃₄O₂

SMILES:

O(CCO)c1c(cc(cc1CC(C)C)CC(C)C)CC(C)C

InChI:

InChI=1/C20H34O2/c1-14(2)9-17-12-18(10-15(3)4)20(22-8-7-21)19(13-17)11-16(5)6/h12-16,21H,7-11H2,1-6H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.1973 kcal/mol

Physical Properties
Molecular Weight: 306.49 g/mol	logS: -6.66456	SlogP: 4.65311	Reactive groups: 0

Topological Properties
Globularity: 0.177061	Sterimol/B1: 3.75995	Sterimol/B2: 4.23279	Sterimol/B3: 6.14022
Sterimol/B4: 6.90306	Sterimol/L: 14.4488

Surface and Volume Properties
Accessible surface: 585.111	Positive charged surface: 441.185	Negative charged surface: 143.926	Volume: 351.5
Hydrophobic surface: 445.119	Hydrophilic surface: 139.992

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.