MMsINC Database Search


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

MMsINC code: MMs00607451

Type: Neutral
Formula: C₁₇H₁₈N₂O₅

SMILES:

O(CC(=O)Nc1ccc(OCC)cc1)c1cc(C)c([N+](=O)[O-])cc1

InChI:

InChI=1/C17H18N2O5/c1-3-23-14-6-4-13(5-7-14)18-17(20)11-24-15-8-9-16(19(21)22)12(2)10-15/h4-10H,3,11H2,1-2H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.008 kcal/mol

Physical Properties
Molecular Weight: 330.34 g/mol	logS: -4.75998	SlogP: 3.31942	Reactive groups: 0

Topological Properties
Globularity: 0.0107873	Sterimol/B1: 2.64154	Sterimol/B2: 3.00412	Sterimol/B3: 3.50383
Sterimol/B4: 4.66624	Sterimol/L: 21.2354

Surface and Volume Properties
Accessible surface: 601.21	Positive charged surface: 343.908	Negative charged surface: 257.301	Volume: 306.75
Hydrophobic surface: 444.609	Hydrophilic surface: 156.601

Pharmacophoric Properties
Hydrogen bond donors: 1	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.