MMsINC Database Search


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

MMsINC code: MMs02358590

Type: Neutral
Formula: C₆H₉NO₆

SMILES:

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

InChI:

InChI=1/C6H9NO6/c7-4(6(12)13)2(5(10)11)1-3(8)9/h2,4H,1,7H2,(H,8,9)(H,10,11)(H,12,13)/t2-,4+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.2436 kcal/mol

Physical Properties
Molecular Weight: 191.139 g/mol	logS: 1.09218	SlogP: -1.4262	Reactive groups: 0

Topological Properties
Globularity: 0.23404	Sterimol/B1: 2.66462	Sterimol/B2: 3.34947	Sterimol/B3: 3.416
Sterimol/B4: 4.78551	Sterimol/L: 10.7974

Surface and Volume Properties
Accessible surface: 343.386	Positive charged surface: 207.289	Negative charged surface: 136.097	Volume: 149.875
Hydrophobic surface: 57.3624	Hydrophilic surface: 286.0236

Pharmacophoric Properties
Hydrogen bond donors: 7	Hydrogen bond acceptors: 7	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

MMs02358591
NCID-ZINC01737827