MMsINC Database Search


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

MMsINC code: MMs00572455

Type: Neutral
Formula: C₁₈H₁₅NO₆

SMILES:

O1C2(OCC1COC(=O)c1ccccc1O)c1c(NC2=O)cccc1

InChI:

InChI=1/C18H15NO6/c20-15-8-4-1-5-12(15)16(21)23-9-11-10-24-18(25-11)13-6-2-3-7-14(13)19-17(18)22/h1-8,11,20H,9-10H2,(H,19,22)/t11-,18+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.67 kcal/mol

Physical Properties
Molecular Weight: 341.319 g/mol	logS: -4.01357	SlogP: 2.081	Reactive groups: 0

Topological Properties
Globularity: 0.0822791	Sterimol/B1: 2.50387	Sterimol/B2: 3.55656	Sterimol/B3: 4.23016
Sterimol/B4: 7.25331	Sterimol/L: 16.1555

Surface and Volume Properties
Accessible surface: 573.034	Positive charged surface: 339.465	Negative charged surface: 233.57	Volume: 301.375
Hydrophobic surface: 411.915	Hydrophilic surface: 161.119

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.