MMsINC Database Search


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

MMsINC code: MMs02901034

Type: Neutral
Formula: C₁₁H₂₃NO₃

SMILES:

O(C(C)(C)C)C(=O)NC(CC(C)C)CO

InChI:

InChI=1/C11H23NO3/c1-8(2)6-9(7-13)12-10(14)15-11(3,4)5/h8-9,13H,6-7H2,1-5H3,(H,12,14)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.7624 kcal/mol

Physical Properties
Molecular Weight: 217.309 g/mol	logS: -2.17844	SlogP: 1.9181	Reactive groups: 0

Topological Properties
Globularity: 0.123526	Sterimol/B1: 2.00647	Sterimol/B2: 2.57263	Sterimol/B3: 4.74352
Sterimol/B4: 6.82163	Sterimol/L: 13.1446

Surface and Volume Properties
Accessible surface: 473.867	Positive charged surface: 350.488	Negative charged surface: 123.379	Volume: 233.5
Hydrophobic surface: 302.787	Hydrophilic surface: 171.08

Pharmacophoric Properties
Hydrogen bond donors: 2	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.