MMsINC Database Search


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MMsINC code: MMs02342138

Type: Ionized
Formula: C₁₇H₁₉N₂O₄+

SMILES:

O(C(=O)c1ccc([N+](=O)[O-])cc1)CC[NH2+]C(C)c1ccccc1

InChI:

InChI=1/C17H18N2O4/c1-13(14-5-3-2-4-6-14)18-11-12-23-17(20)15-7-9-16(10-8-15)19(21)22/h2-10,13,18H,11-12H2,1H3/p+1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.6315 kcal/mol

Physical Properties
Molecular Weight: 315.349 g/mol	logS: -4.3945	SlogP: 2.1717	Reactive groups: 0

Topological Properties
Globularity: 0.10381	Sterimol/B1: 2.08293	Sterimol/B2: 4.97177	Sterimol/B3: 5.19955
Sterimol/B4: 5.84004	Sterimol/L: 17.1279

Surface and Volume Properties
Accessible surface: 582.783	Positive charged surface: 320.371	Negative charged surface: 262.412	Volume: 306.625
Hydrophobic surface: 428.048	Hydrophilic surface: 154.735

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

search links for this molecule:

Parent related molecule:

MMs02342137
NCID-ZINC01716537