MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02992212

Type: Neutral
Formula: C₂₀H₂₇O₂+

SMILES:

[o+]1c(cc(cc1C(C)(C)C)C(C)(C)C)-c1ccccc1OC

InChI:

InChI=1/C20H27O2/c1-19(2,3)14-12-17(22-18(13-14)20(4,5)6)15-10-8-9-11-16(15)21-7/h8-13H,1-7H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.85 kcal/mol

Physical Properties
Molecular Weight: 299.434 g/mol	logS: -6.64162	SlogP: 5.8313	Reactive groups: 0

Topological Properties
Globularity: 0.185296	Sterimol/B1: 2.06858	Sterimol/B2: 3.5187	Sterimol/B3: 4.48346
Sterimol/B4: 9.04248	Sterimol/L: 13.3107

Surface and Volume Properties
Accessible surface: 569.86	Positive charged surface: 392.563	Negative charged surface: 174.7	Volume: 325.625
Hydrophobic surface: 464.239	Hydrophilic surface: 105.621

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.