MMsINC Database Search


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

MMsINC code: MMs01351666

Type: Neutral
Formula: C₁₆H₁₈N₂O₇

SMILES:

o1c(ccc1[N+](=O)[O-])C(OCC(=O)c1cc(n(CCOC)c1C)C)=O

InChI:

InChI=1/C16H18N2O7/c1-10-8-12(11(2)17(10)6-7-23-3)13(19)9-24-16(20)14-4-5-15(25-14)18(21)22/h4-5,8H,6-7,9H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.036 kcal/mol

Physical Properties
Molecular Weight: 350.327 g/mol	logS: -3.82557	SlogP: 2.55864	Reactive groups: 0

Topological Properties
Globularity: 0.0291666	Sterimol/B1: 2.41258	Sterimol/B2: 3.28096	Sterimol/B3: 3.78174
Sterimol/B4: 7.86398	Sterimol/L: 20.226

Surface and Volume Properties
Accessible surface: 620.725	Positive charged surface: 362.56	Negative charged surface: 258.165	Volume: 313.75
Hydrophobic surface: 416.918	Hydrophilic surface: 203.807

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.