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MMsINC code: MMs03387321

Type: Tautomer
Formula: C₁₆H₂₂N₂O₅

SMILES:

O(C(=O)C(\C(=N/CC(O)c1ccc([N+](=O)[O-])cc1)\C)CC)CC

InChI:

InChI=1/C16H22N2O5/c1-4-14(16(20)23-5-2)11(3)17-10-15(19)12-6-8-13(9-7-12)18(21)22/h6-9,14-15,19H,4-5,10H2,1-3H3/b17-11-/t14-,15+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.8697 kcal/mol

Physical Properties
Molecular Weight: 322.361 g/mol	logS: -3.7139	SlogP: 2.7739	Reactive groups: 0

Topological Properties
Globularity: 0.129304	Sterimol/B1: 2.17373	Sterimol/B2: 5.28232	Sterimol/B3: 5.80232
Sterimol/B4: 6.16088	Sterimol/L: 14.7583

Surface and Volume Properties
Accessible surface: 580.522	Positive charged surface: 333.115	Negative charged surface: 247.408	Volume: 307.375
Hydrophobic surface: 402.475	Hydrophilic surface: 178.047

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs03387320
PUBCHEM-ZINC05791220