MMsINC Database Search


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

MMsINC code: MMs02240639

Type: Neutral
Formula: C₁₉H₃₀O₃

SMILES:

O(CC(OC(=O)C(CC)CC)C)c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C19H30O3/c1-7-15(8-2)18(20)22-14(3)13-21-17-11-9-16(10-12-17)19(4,5)6/h9-12,14-15H,7-8,13H2,1-6H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.3085 kcal/mol

Physical Properties
Molecular Weight: 306.446 g/mol	logS: -5.63156	SlogP: 4.7308	Reactive groups: 0

Topological Properties
Globularity: 0.0675955	Sterimol/B1: 2.68498	Sterimol/B2: 2.69478	Sterimol/B3: 4.81189
Sterimol/B4: 6.16704	Sterimol/L: 18.4756

Surface and Volume Properties
Accessible surface: 616.656	Positive charged surface: 426.541	Negative charged surface: 190.115	Volume: 334.5
Hydrophobic surface: 482.571	Hydrophilic surface: 134.085

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.