MMsINC Database Search


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

MMsINC code: MMs03818612

Type: Neutral
Formula: C₁₀H₁₇NO₇

SMILES:

O1CC(O)C(O)C(O)C1OC1CCNC(=O)C1O

InChI:

InChI=1/C10H17NO7/c12-4-3-17-10(8(15)6(4)13)18-5-1-2-11-9(16)7(5)14/h4-8,10,12-15H,1-3H2,(H,11,16)/t4-,5+,6-,7-,8-,10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.8904 kcal/mol

Physical Properties
Molecular Weight: 263.246 g/mol	logS: 0.38159	SlogP: -3.3086	Reactive groups: 0

Topological Properties
Globularity: 0.0958814	Sterimol/B1: 2.48813	Sterimol/B2: 3.29608	Sterimol/B3: 3.56703
Sterimol/B4: 5.63254	Sterimol/L: 12.9922

Surface and Volume Properties
Accessible surface: 447.711	Positive charged surface: 361.292	Negative charged surface: 86.4194	Volume: 222.75
Hydrophobic surface: 221.366	Hydrophilic surface: 226.345

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

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.