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MMsINC code: MMs01722283

Type: Neutral
Formula: C₁₅H₂₄N₂O₆

SMILES:

O(CC(O)CN(CCOC)CCOC)c1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C15H24N2O6/c1-21-8-6-16(7-9-22-2)11-14(18)12-23-15-5-3-4-13(10-15)17(19)20/h3-5,10,14,18H,6-9,11-12H2,1-2H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.781 kcal/mol

Physical Properties
Molecular Weight: 328.365 g/mol	logS: -2.20612	SlogP: 0.9293	Reactive groups: 0

Topological Properties
Globularity: 0.0716159	Sterimol/B1: 2.56434	Sterimol/B2: 3.91632	Sterimol/B3: 4.19203
Sterimol/B4: 8.32527	Sterimol/L: 18.4257

Surface and Volume Properties
Accessible surface: 609.606	Positive charged surface: 435.997	Negative charged surface: 173.609	Volume: 312.125
Hydrophobic surface: 472.247	Hydrophilic surface: 137.359

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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

MMs01722284
ENAMINE-ZINC07063774