MMsINC Database Search


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

MMsINC code: MMs02308651

Type: Neutral
Formula: C₆H₁₁NO₄

SMILES:

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

InChI:

InChI=1/C6H11NO4/c1-3(2-4(8)9)5(7)6(10)11/h3,5H,2,7H2,1H3,(H,8,9)(H,10,11)/t3-,5-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.7008 kcal/mol

Physical Properties
Molecular Weight: 161.157 g/mol	logS: 0.44096	SlogP: -0.4909	Reactive groups: 0

Topological Properties
Globularity: 0.124872	Sterimol/B1: 2.01974	Sterimol/B2: 2.77635	Sterimol/B3: 3.03345
Sterimol/B4: 5.67005	Sterimol/L: 10.8666

Surface and Volume Properties
Accessible surface: 333.716	Positive charged surface: 211.279	Negative charged surface: 122.438	Volume: 143.625
Hydrophobic surface: 86.9462	Hydrophilic surface: 246.7698

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	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

MMs02308652
NCID-ZINC01672631