MMsINC Database Search


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

MMsINC code: MMs03206720

Type: Neutral
Formula: C₇H₁₄N₂O₆

SMILES:

OC1NC(=O)NC1C(O)C(O)C(O)CO

InChI:

InChI=1/C7H14N2O6/c10-1-2(11)4(12)5(13)3-6(14)9-7(15)8-3/h2-6,10-14H,1H2,(H2,8,9,15)/t2-,3+,4-,5+,6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.5187 kcal/mol

Physical Properties
Molecular Weight: 222.197 g/mol	logS: 1.3788	SlogP: -3.9388	Reactive groups: 0

Topological Properties
Globularity: 0.143746	Sterimol/B1: 3.39818	Sterimol/B2: 3.57461	Sterimol/B3: 3.69049
Sterimol/B4: 4.10213	Sterimol/L: 12.5303

Surface and Volume Properties
Accessible surface: 390.34	Positive charged surface: 282.014	Negative charged surface: 108.326	Volume: 183.375
Hydrophobic surface: 104.851	Hydrophilic surface: 285.489

Pharmacophoric Properties
Hydrogen bond donors: 7	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 5

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 0

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.