MMsINC Database Search


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

MMsINC code: MMs03481963

Type: Neutral
Formula: C₁₂H₁₈N₂O₆

SMILES:

O1C(COC)C(OC)C(OC)C1N1C=CC(=O)NC1=O

InChI:

InChI=1/C12H18N2O6/c1-17-6-7-9(18-2)10(19-3)11(20-7)14-5-4-8(15)13-12(14)16/h4-5,7,9-11H,6H2,1-3H3,(H,13,15,16)/t7-,9-,10+,11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.8906 kcal/mol

Physical Properties
Molecular Weight: 286.284 g/mol	logS: -0.90719	SlogP: -0.5468	Reactive groups: 0

Topological Properties
Globularity: 0.12886	Sterimol/B1: 2.38525	Sterimol/B2: 3.28869	Sterimol/B3: 4.08917
Sterimol/B4: 7.7086	Sterimol/L: 13.6535

Surface and Volume Properties
Accessible surface: 499.465	Positive charged surface: 389.794	Negative charged surface: 109.671	Volume: 256.875
Hydrophobic surface: 369.474	Hydrophilic surface: 129.991

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.