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MMsINC code: MMs03765639

Type: Ionized
Formula: C₁₇H₂₃N₂O₄+

SMILES:

O(C(=O)C1CCC[NH+](C1)C\C=C/c1ccccc1[N+](=O)[O-])CC

InChI:

InChI=1/C17H22N2O4/c1-2-23-17(20)15-9-6-12-18(13-15)11-5-8-14-7-3-4-10-16(14)19(21)22/h3-5,7-8,10,15H,2,6,9,11-13H2,1H3/p+1/b8-5-/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.5196 kcal/mol

Physical Properties
Molecular Weight: 319.381 g/mol	logS: -3.57223	SlogP: 1.466	Reactive groups: 0

Topological Properties
Globularity: 0.113435	Sterimol/B1: 3.90018	Sterimol/B2: 4.2601	Sterimol/B3: 4.85534
Sterimol/B4: 4.85917	Sterimol/L: 16.5453

Surface and Volume Properties
Accessible surface: 581.303	Positive charged surface: 386.298	Negative charged surface: 195.005	Volume: 315.5
Hydrophobic surface: 445.677	Hydrophilic surface: 135.626

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Parent related molecule:

MMs03765638
PUBCHEM-ZINC06492002