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MMsINC code: MMs01841061

Type: Neutral
Formula: C₁₅H₂₀N₂O₅

SMILES:

OC(=O)C(CCCC)CCC(=O)Nc1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C15H20N2O5/c1-2-3-5-11(15(19)20)8-9-14(18)16-12-6-4-7-13(10-12)17(21)22/h4,6-7,10-11H,2-3,5,8-9H2,1H3,(H,16,18)(H,19,20)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.4901 kcal/mol

Physical Properties
Molecular Weight: 308.334 g/mol	logS: -4.08608	SlogP: 3.2045	Reactive groups: 0

Topological Properties
Globularity: 0.0212953	Sterimol/B1: 3.07655	Sterimol/B2: 3.07668	Sterimol/B3: 4.25939
Sterimol/B4: 5.06193	Sterimol/L: 19.7805

Surface and Volume Properties
Accessible surface: 576.849	Positive charged surface: 345.238	Negative charged surface: 231.611	Volume: 286.875
Hydrophobic surface: 352.488	Hydrophilic surface: 224.361

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

MMs01841062
IBS-ZINC02353256