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MMsINC code: MMs02821765

Type: Ionized
Formula: C₁₄H₂₃N₂O₄+

SMILES:

O(CC(O)C[NH2+]C(C)(C)C)c1cccc(C)c1[N+](=O)[O-]

InChI:

InChI=1/C14H22N2O4/c1-10-6-5-7-12(13(10)16(18)19)20-9-11(17)8-15-14(2,3)4/h5-7,11,15,17H,8-9H2,1-4H3/p+1/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.6411 kcal/mol

Physical Properties
Molecular Weight: 283.348 g/mol	logS: -2.9076	SlogP: 1.00482	Reactive groups: 0

Topological Properties
Globularity: 0.0439589	Sterimol/B1: 3.33567	Sterimol/B2: 3.576	Sterimol/B3: 3.58191
Sterimol/B4: 5.75359	Sterimol/L: 16.7832

Surface and Volume Properties
Accessible surface: 546.141	Positive charged surface: 344.377	Negative charged surface: 201.764	Volume: 283.25
Hydrophobic surface: 387.295	Hydrophilic surface: 158.846

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

search links for this molecule:

Parent related molecule:

MMs02821764
PUBCHEM-ZINC01841494