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MMsINC code: MMs03849139

Type: Ionized
Formula: C₁₇H₂₁N₂O₄+

SMILES:

O(CC(O)C[NH+](Cc1ccccc1)C)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C17H20N2O4/c1-18(11-14-5-3-2-4-6-14)12-16(20)13-23-17-9-7-15(8-10-17)19(21)22/h2-10,16,20H,11-13H2,1H3/p+1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.4769 kcal/mol

Physical Properties
Molecular Weight: 317.365 g/mol	logS: -3.66435	SlogP: 1.3158	Reactive groups: 0

Topological Properties
Globularity: 0.0279447	Sterimol/B1: 2.28928	Sterimol/B2: 2.32805	Sterimol/B3: 4.02604
Sterimol/B4: 6.80724	Sterimol/L: 19.4338

Surface and Volume Properties
Accessible surface: 591.703	Positive charged surface: 358.826	Negative charged surface: 232.877	Volume: 311.125
Hydrophobic surface: 450.036	Hydrophilic surface: 141.667

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

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Parent related molecule:

MMs03849138
PUBCHEM-ZINC06734294