MMsINC Database Search


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

MMsINC code: MMs02617006

Type: Neutral
Formula: C₅H₁₁NO₃

SMILES:

OC(C(N)CC(O)=O)C

InChI:

InChI=1/C5H11NO3/c1-3(7)4(6)2-5(8)9/h3-4,7H,2,6H2,1H3,(H,8,9)/t3-,4-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=11.0047 kcal/mol

Physical Properties
Molecular Weight: 133.147 g/mol	logS: 0.71567	SlogP: -0.8308	Reactive groups: 0

Topological Properties
Globularity: 0.149326	Sterimol/B1: 2.43471	Sterimol/B2: 2.78845	Sterimol/B3: 3.45772
Sterimol/B4: 3.48484	Sterimol/L: 10.6599

Surface and Volume Properties
Accessible surface: 310.488	Positive charged surface: 221.052	Negative charged surface: 89.4363	Volume: 125.75
Hydrophobic surface: 114.762	Hydrophilic surface: 195.726

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.