MMsINC Database Search


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

MMsINC code: MMs02380366

Type: Neutral
Formula: C₆H₁₃NO₃

SMILES:

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

InChI:

InChI=1/C6H13NO3/c1-3(4(2)8)5(7)6(9)10/h3-5,8H,7H2,1-2H3,(H,9,10)/t3-,4-,5+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.4535 kcal/mol

Physical Properties
Molecular Weight: 147.174 g/mol	logS: 0.19405	SlogP: -0.5848	Reactive groups: 0

Topological Properties
Globularity: 0.324566	Sterimol/B1: 2.06121	Sterimol/B2: 2.35364	Sterimol/B3: 4.58326
Sterimol/B4: 4.99834	Sterimol/L: 9.45699

Surface and Volume Properties
Accessible surface: 320.612	Positive charged surface: 217.448	Negative charged surface: 103.165	Volume: 141
Hydrophobic surface: 120.863	Hydrophilic surface: 199.749

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.