MMsINC Database Search


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

MMsINC code: MMs01430108

Type: Neutral
Formula: C₂₁H₁₇NO₆

SMILES:

O(c1ccc(NC(=O)COC(=O)c2ccc(O)cc2O)cc1)c1ccccc1

InChI:

InChI=1/C21H17NO6/c23-15-8-11-18(19(24)12-15)21(26)27-13-20(25)22-14-6-9-17(10-7-14)28-16-4-2-1-3-5-16/h1-12,23-24H,13H2,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.259 kcal/mol

Physical Properties
Molecular Weight: 379.368 g/mol	logS: -4.82185	SlogP: 3.6856	Reactive groups: 0

Topological Properties
Globularity: 0.0318771	Sterimol/B1: 2.84498	Sterimol/B2: 3.65437	Sterimol/B3: 4.98823
Sterimol/B4: 5.5757	Sterimol/L: 21.1987

Surface and Volume Properties
Accessible surface: 656.949	Positive charged surface: 386.029	Negative charged surface: 270.92	Volume: 343
Hydrophobic surface: 483.66	Hydrophilic surface: 173.289

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.