MMsINC Database Search


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

MMsINC code: MMs01476804

Type: Neutral
Formula: C₁₈H₁₇NO₇

SMILES:

O(CC)c1ccccc1COC(=O)c1cc(cc([N+](=O)[O-])c1)C(OC)=O

InChI:

InChI=1/C18H17NO7/c1-3-25-16-7-5-4-6-12(16)11-26-18(21)14-8-13(17(20)24-2)9-15(10-14)19(22)23/h4-10H,3,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.9085 kcal/mol

Physical Properties
Molecular Weight: 359.334 g/mol	logS: -5.08406	SlogP: 3.4035	Reactive groups: 0

Topological Properties
Globularity: 0.00634582	Sterimol/B1: 1.969	Sterimol/B2: 2.37766	Sterimol/B3: 2.38006
Sterimol/B4: 8.74457	Sterimol/L: 18.9952

Surface and Volume Properties
Accessible surface: 635.365	Positive charged surface: 363.403	Negative charged surface: 271.962	Volume: 326.125
Hydrophobic surface: 444.832	Hydrophilic surface: 190.533

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.