MMsINC Database Search


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

MMsINC code: MMs00011803

Type: Neutral
Formula: C₆H₁₁NO₄

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.26 kcal/mol

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

Topological Properties
Globularity: 0.22933	Sterimol/B1: 2.20337	Sterimol/B2: 2.54665	Sterimol/B3: 4.38038
Sterimol/B4: 4.55234	Sterimol/L: 10.6619

Surface and Volume Properties
Accessible surface: 340.34	Positive charged surface: 217.343	Negative charged surface: 122.997	Volume: 142.625
Hydrophobic surface: 87.4859	Hydrophilic surface: 252.8541

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

MMs00011804
ACROSORGANICS-ZINC01747050