MMsINC Database Search


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

MMsINC code: MMs02240654

Type: Neutral
Formula: C₁₇H₂₆O₃

SMILES:

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

InChI:

InChI=1/C17H26O3/c1-6-13(4)15-7-9-16(10-8-15)19-11-14(5)20-17(18)12(2)3/h7-10,12-14H,6,11H2,1-5H3/t13-,14+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.9571 kcal/mol

Physical Properties
Molecular Weight: 278.392 g/mol	logS: -4.60112	SlogP: 4.1666	Reactive groups: 0

Topological Properties
Globularity: 0.0511338	Sterimol/B1: 2.95913	Sterimol/B2: 2.95941	Sterimol/B3: 4.30828
Sterimol/B4: 6.76733	Sterimol/L: 17.5838

Surface and Volume Properties
Accessible surface: 587.691	Positive charged surface: 406.159	Negative charged surface: 181.532	Volume: 300.875
Hydrophobic surface: 462.236	Hydrophilic surface: 125.455

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

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.