MMsINC Database Search


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

MMsINC code: MMs02864808

Type: Neutral
Formula: C₈H₁₆N₂O₃

SMILES:

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

InChI:

InChI=1/C8H16N2O3/c1-5(2)10-7(11)4-3-6(9)8(12)13/h5-6H,3-4,9H2,1-2H3,(H,10,11)(H,12,13)/t6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.4552 kcal/mol

Physical Properties
Molecular Weight: 188.227 g/mol	logS: -0.18842	SlogP: -0.2969	Reactive groups: 0

Topological Properties
Globularity: 0.0926736	Sterimol/B1: 2.22813	Sterimol/B2: 3.12993	Sterimol/B3: 3.97661
Sterimol/B4: 4.42618	Sterimol/L: 13.3611

Surface and Volume Properties
Accessible surface: 414.114	Positive charged surface: 287.211	Negative charged surface: 126.902	Volume: 185.125
Hydrophobic surface: 187	Hydrophilic surface: 227.114

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