MMsINC Database Search


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

MMsINC code: MMs01549126

Type: Neutral
Formula: C₁₇H₁₈N₂O₈

SMILES:

o1cccc1CNC(=O)C(OC(=O)c1cc(OC)c(OC)cc1[N+](=O)[O-])C

InChI:

InChI=1/C17H18N2O8/c1-10(16(20)18-9-11-5-4-6-26-11)27-17(21)12-7-14(24-2)15(25-3)8-13(12)19(22)23/h4-8,10H,9H2,1-3H3,(H,18,20)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.614 kcal/mol

Physical Properties
Molecular Weight: 378.337 g/mol	logS: -4.67685	SlogP: 2.3331	Reactive groups: 0

Topological Properties
Globularity: 0.0440811	Sterimol/B1: 2.32291	Sterimol/B2: 4.14548	Sterimol/B3: 5.02183
Sterimol/B4: 7.07819	Sterimol/L: 19.8079

Surface and Volume Properties
Accessible surface: 649.184	Positive charged surface: 390.754	Negative charged surface: 258.43	Volume: 329.25
Hydrophobic surface: 460.913	Hydrophilic surface: 188.271

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.