MMsINC Database Search


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

MMsINC code: MMs01771449

Type: Neutral
Formula: C₁₀H₁₈N₂O₃

SMILES:

OC(=O)C(NC(=O)C1NCCC1)C(C)C

InChI:

InChI=1/C10H18N2O3/c1-6(2)8(10(14)15)12-9(13)7-4-3-5-11-7/h6-8,11H,3-5H2,1-2H3,(H,12,13)(H,14,15)/t7-,8+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.6051 kcal/mol

Physical Properties
Molecular Weight: 214.265 g/mol	logS: -0.80902	SlogP: -0.0362	Reactive groups: 0

Topological Properties
Globularity: 0.149415	Sterimol/B1: 2.53114	Sterimol/B2: 2.55714	Sterimol/B3: 4.45428
Sterimol/B4: 5.78626	Sterimol/L: 12.53

Surface and Volume Properties
Accessible surface: 417.558	Positive charged surface: 297.643	Negative charged surface: 119.914	Volume: 209
Hydrophobic surface: 243.743	Hydrophilic surface: 173.815

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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.