MMsINC Database Search


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

MMsINC code: MMs02393737

Type: Neutral
Formula: C₁₁H₂₁NO₆

SMILES:

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

InChI:

InChI=1/C11H21NO6/c1-2-3-4-7(14)12-8-10(16)9(15)6(5-13)18-11(8)17/h6,8-11,13,15-17H,2-5H2,1H3,(H,12,14)/t6-,8+,9+,10-,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.0368 kcal/mol

Physical Properties
Molecular Weight: 263.29 g/mol	logS: -0.36473	SlogP: -1.9073	Reactive groups: 0

Topological Properties
Globularity: 0.120438	Sterimol/B1: 3.16765	Sterimol/B2: 3.95044	Sterimol/B3: 4.50859
Sterimol/B4: 4.50903	Sterimol/L: 15.2543

Surface and Volume Properties
Accessible surface: 494.871	Positive charged surface: 388.136	Negative charged surface: 106.735	Volume: 241
Hydrophobic surface: 269.38	Hydrophilic surface: 225.491

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.