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MMsINC code: MMs02811341

Type: Neutral
Formula: C₁₇H₂₆N₂O₄

SMILES:

O(CC(O)CN(CC)C1CCCCC1)c1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C17H26N2O4/c1-2-18(14-8-4-3-5-9-14)12-15(20)13-23-17-11-7-6-10-16(17)19(21)22/h6-7,10-11,14-15,20H,2-5,8-9,12-13H2,1H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.8536 kcal/mol

Physical Properties
Molecular Weight: 322.405 g/mol	logS: -3.71919	SlogP: 2.9891	Reactive groups: 0

Topological Properties
Globularity: 0.0680935	Sterimol/B1: 2.30389	Sterimol/B2: 3.10935	Sterimol/B3: 4.20431
Sterimol/B4: 7.98768	Sterimol/L: 16.115

Surface and Volume Properties
Accessible surface: 588.162	Positive charged surface: 377.439	Negative charged surface: 210.723	Volume: 318
Hydrophobic surface: 452.962	Hydrophilic surface: 135.2

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs02811342
PUBCHEM-ZINC01473295