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MMsINC code: MMs03020959

Type: Ionized
Formula: C₁₃H₂₁N₂O₃+

SMILES:

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

InChI:

InChI=1/C13H20N2O3/c1-9(2)15-7-11(16)8-18-12-5-3-4-10(6-12)13(14)17/h3-6,9,11,15-16H,7-8H2,1-2H3,(H2,14,17)/p+1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.456 kcal/mol

Physical Properties
Molecular Weight: 253.322 g/mol	logS: -1.88181	SlogP: -0.503	Reactive groups: 0

Topological Properties
Globularity: 0.0301936	Sterimol/B1: 2.32541	Sterimol/B2: 3.62414	Sterimol/B3: 4.39063
Sterimol/B4: 5.08601	Sterimol/L: 17.661

Surface and Volume Properties
Accessible surface: 532.949	Positive charged surface: 375.373	Negative charged surface: 157.576	Volume: 259.125
Hydrophobic surface: 328.312	Hydrophilic surface: 204.637

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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:

MMs03020958
PUBCHEM-ZINC03608450