MMsINC Database Search


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

MMsINC code: MMs00483029

Type: Neutral
Formula: C₁₁H₂₂N₂O₃

SMILES:

OC(=O)C(NC(=O)C(N)C(C)C)C(CC)C

InChI:

InChI=1/C11H22N2O3/c1-5-7(4)9(11(15)16)13-10(14)8(12)6(2)3/h6-9H,5,12H2,1-4H3,(H,13,14)(H,15,16)/t7-,8-,9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.2664 kcal/mol

Physical Properties
Molecular Weight: 230.308 g/mol	logS: -1.42703	SlogP: 0.5852	Reactive groups: 0

Topological Properties
Globularity: 0.133327	Sterimol/B1: 2.46742	Sterimol/B2: 3.9238	Sterimol/B3: 3.96219
Sterimol/B4: 5.59917	Sterimol/L: 13.8839

Surface and Volume Properties
Accessible surface: 453.704	Positive charged surface: 318.994	Negative charged surface: 134.71	Volume: 234.875
Hydrophobic surface: 234.244	Hydrophilic surface: 219.46

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.