MMsINC Database Search


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

MMsINC code: MMs02590395

Type: Neutral
Formula: C₁₈H₁₈N₂O₈

SMILES:

O(C)c1cc(cc(OC)c1)C(OCC(=O)Nc1ccc(OC)cc1[N+](=O)[O-])=O

InChI:

InChI=1/C18H18N2O8/c1-25-12-4-5-15(16(9-12)20(23)24)19-17(21)10-28-18(22)11-6-13(26-2)8-14(7-11)27-3/h4-9H,10H2,1-3H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.144 kcal/mol

Physical Properties
Molecular Weight: 390.348 g/mol	logS: -4.70441	SlogP: 2.4161	Reactive groups: 0

Topological Properties
Globularity: 0.0114422	Sterimol/B1: 2.52409	Sterimol/B2: 2.81202	Sterimol/B3: 3.19409
Sterimol/B4: 8.17988	Sterimol/L: 20.0375

Surface and Volume Properties
Accessible surface: 653.83	Positive charged surface: 433.685	Negative charged surface: 220.145	Volume: 337.5
Hydrophobic surface: 477.562	Hydrophilic surface: 176.268

Pharmacophoric Properties
Hydrogen bond donors: 1	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.