MMsINC Database Search


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

MMsINC code: MMs01596034

Type: Neutral
Formula: C₂₀H₁₇NO₆

SMILES:

O(C)c1cc(NC(=O)COC(=O)c2cc(O)c3c(cccc3)c2O)ccc1

InChI:

InChI=1/C20H17NO6/c1-26-13-6-4-5-12(9-13)21-18(23)11-27-20(25)16-10-17(22)14-7-2-3-8-15(14)19(16)24/h2-10,22,24H,11H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.993 kcal/mol

Physical Properties
Molecular Weight: 367.357 g/mol	logS: -4.9674	SlogP: 3.0551	Reactive groups: 0

Topological Properties
Globularity: 0.0121415	Sterimol/B1: 2.00902	Sterimol/B2: 3.86853	Sterimol/B3: 4.40592
Sterimol/B4: 4.66322	Sterimol/L: 21.4158

Surface and Volume Properties
Accessible surface: 636.28	Positive charged surface: 400.2	Negative charged surface: 224.108	Volume: 332.125
Hydrophobic surface: 465.106	Hydrophilic surface: 171.174

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.