MMsINC Database Search


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

MMsINC code: MMs00357296

Type: Neutral
Formula: C₁₀H₁₄N₂O₃

SMILES:

O1CC(N)(COC1c1cccnc1)CO

InChI:

InChI=1/C10H14N2O3/c11-10(5-13)6-14-9(15-7-10)8-2-1-3-12-4-8/h1-4,9,13H,5-7,11H2/t9-,10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.8668 kcal/mol

Physical Properties
Molecular Weight: 210.233 g/mol	logS: 0.09603	SlogP: -0.0877	Reactive groups: 0

Topological Properties
Globularity: 0.14601	Sterimol/B1: 2.97015	Sterimol/B2: 3.69341	Sterimol/B3: 4.14106
Sterimol/B4: 4.18851	Sterimol/L: 12.6121

Surface and Volume Properties
Accessible surface: 408.329	Positive charged surface: 322.655	Negative charged surface: 85.6741	Volume: 198.625
Hydrophobic surface: 288.176	Hydrophilic surface: 120.153

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.