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MMsINC code: MMs01900633

Type: Ionized
Formula: C₁₄H₂₃N₂O₄+

SMILES:

O(CC(O)C[NH2+]C(C)(C)C)c1cc(ccc1[N+](=O)[O-])C

InChI:

InChI=1/C14H22N2O4/c1-10-5-6-12(16(18)19)13(7-10)20-9-11(17)8-15-14(2,3)4/h5-7,11,15,17H,8-9H2,1-4H3/p+1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.2471 kcal/mol

Physical Properties
Molecular Weight: 283.348 g/mol	logS: -3.22105	SlogP: 1.00482	Reactive groups: 0

Topological Properties
Globularity: 0.0705468	Sterimol/B1: 2.33973	Sterimol/B2: 3.5376	Sterimol/B3: 3.96744
Sterimol/B4: 7.79391	Sterimol/L: 15.2104

Surface and Volume Properties
Accessible surface: 537.744	Positive charged surface: 341.571	Negative charged surface: 196.173	Volume: 280.875
Hydrophobic surface: 389.357	Hydrophilic surface: 148.387

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:

MMs01900632
IBS-ZINC04837624