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MMsINC code: MMs01871170

Type: Tautomer
Formula: C₁₇H₂₂N₂O₅

SMILES:

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

InChI:

InChI=1/C17H22N2O5/c1-4-6-15(17(21)24-5-2)12(3)18-11-16(20)13-7-9-14(10-8-13)19(22)23/h4,7-10,16,18,20H,1,5-6,11H2,2-3H3/b15-12+/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.83 kcal/mol

Physical Properties
Molecular Weight: 334.372 g/mol	logS: -4.04182	SlogP: 2.7265	Reactive groups: 0

Topological Properties
Globularity: 0.0506824	Sterimol/B1: 3.27244	Sterimol/B2: 3.63956	Sterimol/B3: 3.76226
Sterimol/B4: 6.02873	Sterimol/L: 19.4735

Surface and Volume Properties
Accessible surface: 611.024	Positive charged surface: 351.986	Negative charged surface: 259.038	Volume: 319.5
Hydrophobic surface: 402.858	Hydrophilic surface: 208.166

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:

MMs01871169
IBS-ZINC03876390