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MMsINC code: MMs02811342

Type: Ionized
Formula: C₁₇H₂₇N₂O₄+

SMILES:

O(CC(O)C[NH+](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/p+1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.3789 kcal/mol

Physical Properties
Molecular Weight: 323.413 g/mol	logS: -3.6948	SlogP: 1.572	Reactive groups: 0

Topological Properties
Globularity: 0.0809607	Sterimol/B1: 2.53188	Sterimol/B2: 2.87345	Sterimol/B3: 4.63443
Sterimol/B4: 7.84016	Sterimol/L: 16.2638

Surface and Volume Properties
Accessible surface: 582.745	Positive charged surface: 393.631	Negative charged surface: 189.114	Volume: 324.75
Hydrophobic surface: 454.447	Hydrophilic surface: 128.298

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
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:

MMs02811341
PUBCHEM-ZINC01473295