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MMsINC code: MMs01871169

Type: Neutral
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)=98.547 kcal/mol

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

Topological Properties
Globularity: 0.0552483	Sterimol/B1: 2.49995	Sterimol/B2: 3.45719	Sterimol/B3: 3.62858
Sterimol/B4: 7.00021	Sterimol/L: 18.2066

Surface and Volume Properties
Accessible surface: 608.608	Positive charged surface: 349.187	Negative charged surface: 259.421	Volume: 322.625
Hydrophobic surface: 399.152	Hydrophilic surface: 209.456

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

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Ions/Tautomers related molecules

MMs01871170
IBS-ZINC03876390