MMsINC Database Search


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

MMsINC code: MMs00449858

Type: Neutral
Formula: C₉H₁₄N₂O₆

SMILES:

OC(=O)C(NC(=O)CNC(=O)C)CCC(O)=O

InChI:

InChI=1/C9H14N2O6/c1-5(12)10-4-7(13)11-6(9(16)17)2-3-8(14)15/h6H,2-4H2,1H3,(H,10,12)(H,11,13)(H,14,15)(H,16,17)/t6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.7083 kcal/mol

Physical Properties
Molecular Weight: 246.219 g/mol	logS: -0.01841	SlogP: -1.4433	Reactive groups: 0

Topological Properties
Globularity: 0.0526295	Sterimol/B1: 2.55189	Sterimol/B2: 3.55487	Sterimol/B3: 4.28631
Sterimol/B4: 6.01555	Sterimol/L: 14.6754

Surface and Volume Properties
Accessible surface: 469.147	Positive charged surface: 294.795	Negative charged surface: 174.352	Volume: 212.375
Hydrophobic surface: 186.63	Hydrophilic surface: 282.517

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
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:

Ions/Tautomers related molecules

MMs00449859
AURORAFEINCHEMIE-ZINC02099779