MMsINC Database Search


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

MMsINC code: MMs01814625

Type: Neutral
Formula: C₁₇H₂₂N₂O₇

SMILES:

O(C)c1cc(C(=O)N2CCC(CC2)C(OCC)=O)c([N+](=O)[O-])cc1OC

InChI:

InChI=1/C17H22N2O7/c1-4-26-17(21)11-5-7-18(8-6-11)16(20)12-9-14(24-2)15(25-3)10-13(12)19(22)23/h9-11H,4-8H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.6954 kcal/mol

Physical Properties
Molecular Weight: 366.37 g/mol	logS: -3.36025	SlogP: 2.0273	Reactive groups: 0

Topological Properties
Globularity: 0.18366	Sterimol/B1: 2.19513	Sterimol/B2: 5.14019	Sterimol/B3: 5.87498
Sterimol/B4: 7.76398	Sterimol/L: 16.6878

Surface and Volume Properties
Accessible surface: 610.957	Positive charged surface: 440.698	Negative charged surface: 170.258	Volume: 329.125
Hydrophobic surface: 447.977	Hydrophilic surface: 162.98

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.