MMsINC Database Search


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

MMsINC code: MMs03321077

Type: Ionized
Formula: C₅H₁₁N₂O₃+

SMILES:

OCC([NH3+])C(=O)NC(=O)C

InChI:

InChI=1/C5H10N2O3/c1-3(9)7-5(10)4(6)2-8/h4,8H,2,6H2,1H3,(H,7,9,10)/p+1/t4-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.6633 kcal/mol

Physical Properties
Molecular Weight: 147.154 g/mol	logS: 0.37779	SlogP: -2.7481	Reactive groups: 0

Topological Properties
Globularity: 0.0896847	Sterimol/B1: 2.89109	Sterimol/B2: 3.13299	Sterimol/B3: 3.22326
Sterimol/B4: 3.86288	Sterimol/L: 10.8549

Surface and Volume Properties
Accessible surface: 337.338	Positive charged surface: 244.167	Negative charged surface: 93.171	Volume: 134.125
Hydrophobic surface: 146.09	Hydrophilic surface: 191.248

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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:

Parent related molecule:

MMs03321076
PUBCHEM-ZINC05602201