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MMsINC code: MMs03187894

Type: Ionized
Formula: C₁₄H₁₉N₂O₃+

SMILES:

OCC1[NH+](CCC1)C\C=C\c1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C14H18N2O3/c17-11-13-7-4-10-15(13)9-3-6-12-5-1-2-8-14(12)16(18)19/h1-3,5-6,8,13,17H,4,7,9-11H2/p+1/b6-3+/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.7096 kcal/mol

Physical Properties
Molecular Weight: 263.317 g/mol	logS: -2.87783	SlogP: 0.6476	Reactive groups: 0

Topological Properties
Globularity: 0.118939	Sterimol/B1: 2.55148	Sterimol/B2: 3.86767	Sterimol/B3: 4.48637
Sterimol/B4: 6.6308	Sterimol/L: 14.3963

Surface and Volume Properties
Accessible surface: 508.892	Positive charged surface: 332.048	Negative charged surface: 176.844	Volume: 259.75
Hydrophobic surface: 373.026	Hydrophilic surface: 135.866

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

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Parent related molecule:

MMs03187893
PUBCHEM-ZINC04985399