MMsINC Database Search


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

MMsINC code: MMs02359705

Type: Neutral
Formula: C₆H₁₃NO₃

SMILES:

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

InChI:

InChI=1/C6H13NO3/c1-2-3-4(8)5(7)6(9)10/h4-5,8H,2-3,7H2,1H3,(H,9,10)/t4-,5+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.9799 kcal/mol

Physical Properties
Molecular Weight: 147.174 g/mol	logS: -0.1194	SlogP: -0.4407	Reactive groups: 0

Topological Properties
Globularity: 0.128609	Sterimol/B1: 2.99135	Sterimol/B2: 3.11953	Sterimol/B3: 3.46236
Sterimol/B4: 3.79704	Sterimol/L: 11.2448

Surface and Volume Properties
Accessible surface: 336.663	Positive charged surface: 229.501	Negative charged surface: 107.162	Volume: 142.25
Hydrophobic surface: 143.826	Hydrophilic surface: 192.837

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.