MMsINC Database Search


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

MMsINC code: MMs00482221

Type: Neutral
Formula: C₈H₁₆N₂O₃

SMILES:

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

InChI:

InChI=1/C8H16N2O3/c1-4(2)6(8(12)13)10-7(11)5(3)9/h4-6H,9H2,1-3H3,(H,10,11)(H,12,13)/t5-,6+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.5967 kcal/mol

Physical Properties
Molecular Weight: 188.227 g/mol	logS: -0.50827	SlogP: -0.441	Reactive groups: 0

Topological Properties
Globularity: 0.140295	Sterimol/B1: 3.23168	Sterimol/B2: 3.25649	Sterimol/B3: 3.37691
Sterimol/B4: 5.43565	Sterimol/L: 11.057

Surface and Volume Properties
Accessible surface: 385.488	Positive charged surface: 268.344	Negative charged surface: 117.144	Volume: 183
Hydrophobic surface: 161.843	Hydrophilic surface: 223.645

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.