MMsINC Database Search


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

MMsINC code: MMs02389990

Type: Neutral
Formula: C₇H₁₃NO₆

SMILES:

O1C(CO)C(O)C(O)C(NC=O)C1O

InChI:

InChI=1/C7H13NO6/c9-1-3-5(11)6(12)4(8-2-10)7(13)14-3/h2-7,9,11-13H,1H2,(H,8,10)/t3-,4+,5-,6-,7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.9983 kcal/mol

Physical Properties
Molecular Weight: 207.182 g/mol	logS: 0.97856	SlogP: -3.4677	Reactive groups: 0

Topological Properties
Globularity: 0.237109	Sterimol/B1: 3.21447	Sterimol/B2: 3.76791	Sterimol/B3: 3.99206
Sterimol/B4: 5.25939	Sterimol/L: 10.8293

Surface and Volume Properties
Accessible surface: 378.042	Positive charged surface: 283.855	Negative charged surface: 94.1868	Volume: 172.25
Hydrophobic surface: 123.731	Hydrophilic surface: 254.311

Pharmacophoric Properties
Hydrogen bond donors: 5	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.