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MMsINC code: MMs01871172

Type: Tautomer
Formula: C₁₆H₂₂N₂O₅

SMILES:

O(CC)C(=O)/C(=C(/NCC(O)c1ccc([N+](=O)[O-])cc1)\C)/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/h6-9,15,17,19H,4-5,10H2,1-3H3/b14-11+/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.6835 kcal/mol

Physical Properties
Molecular Weight: 322.361 g/mol	logS: -3.55935	SlogP: 2.5604	Reactive groups: 0

Topological Properties
Globularity: 0.0492487	Sterimol/B1: 2.49871	Sterimol/B2: 3.17484	Sterimol/B3: 4.2522
Sterimol/B4: 6.37218	Sterimol/L: 19.5366

Surface and Volume Properties
Accessible surface: 597.852	Positive charged surface: 344.272	Negative charged surface: 253.58	Volume: 306
Hydrophobic surface: 409.823	Hydrophilic surface: 188.029

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

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:

Parent related molecule:

MMs01871171
IBS-ZINC03876432