MMsINC Database Search


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MMsINC code: MMs02637210

Type: Ionized
Formula: C₁₃H₁₉N₂O₃+

SMILES:

Oc1ccc(cc1[N+](=O)[O-])C[NH+]1CCCCCC1

InChI:

InChI=1/C13H18N2O3/c16-13-6-5-11(9-12(13)15(17)18)10-14-7-3-1-2-4-8-14/h5-6,9,16H,1-4,7-8,10H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.3465 kcal/mol

Physical Properties
Molecular Weight: 251.306 g/mol	logS: -2.61614	SlogP: 1.5257	Reactive groups: 0

Topological Properties
Globularity: 0.167143	Sterimol/B1: 2.80474	Sterimol/B2: 3.12049	Sterimol/B3: 5.36819
Sterimol/B4: 5.41762	Sterimol/L: 13.7701

Surface and Volume Properties
Accessible surface: 462.618	Positive charged surface: 305.639	Negative charged surface: 156.979	Volume: 245
Hydrophobic surface: 335.32	Hydrophilic surface: 127.298

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

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:

MMs02637209
PUBCHEM-ZINC00182661