MMsINC Database Search


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

MMsINC code: MMs03133651

Type: Neutral
Formula: C₁₄H₁₇NO₆

SMILES:

O1C(CO)C(O)C(O)C(O)C1OC(C#N)c1ccccc1

InChI:

InChI=1/C14H17NO6/c15-6-9(8-4-2-1-3-5-8)20-14-13(19)12(18)11(17)10(7-16)21-14/h1-5,9-14,16-19H,7H2/t9-,10-,11+,12+,13+,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.7616 kcal/mol

Physical Properties
Molecular Weight: 295.291 g/mol	logS: -1.2405	SlogP: -0.836716	Reactive groups: 0

Topological Properties
Globularity: 0.142081	Sterimol/B1: 2.49405	Sterimol/B2: 4.53301	Sterimol/B3: 5.52643
Sterimol/B4: 6.49048	Sterimol/L: 13.4424

Surface and Volume Properties
Accessible surface: 526.991	Positive charged surface: 336.005	Negative charged surface: 190.987	Volume: 267.375
Hydrophobic surface: 297.938	Hydrophilic surface: 229.053

Pharmacophoric Properties
Hydrogen bond donors: 4	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.