MMsINC Database Search


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

MMsINC code: MMs03782877

Type: Neutral
Formula: C₉H₁₁N₂O₆-

SMILES:

O1C(C(O)C(O)C1N1C=CC(=O)NC1=O)[CH-]O

InChI:

InChI=1/C9H11N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-4,6-8,12,14-15H,(H,10,13,16)/q-1/t4-,6-,7-,8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.1769 kcal/mol

Physical Properties
Molecular Weight: 243.195 g/mol	logS: 0.14681	SlogP: -2.34731	Reactive groups: 0

Topological Properties
Globularity: 0.13306	Sterimol/B1: 2.46702	Sterimol/B2: 3.86719	Sterimol/B3: 3.95404
Sterimol/B4: 5.00395	Sterimol/L: 12.2956

Surface and Volume Properties
Accessible surface: 414.794	Positive charged surface: 235.104	Negative charged surface: 179.69	Volume: 198.375
Hydrophobic surface: 139.191	Hydrophilic surface: 275.603

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	Acid groups: 1	Basic groups: 0
Chiral centers: 5

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.