MMsINC Database Search


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MMsINC code: MMs03221554

Type: Ionized
Formula: C₁₃H₂₀NO₂+

SMILES:

O(C(C)(C)C)C(=O)C([NH3+])Cc1ccccc1

InChI:

InChI=1/C13H19NO2/c1-13(2,3)16-12(15)11(14)9-10-7-5-4-6-8-10/h4-8,11H,9,14H2,1-3H3/p+1/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.8959 kcal/mol

Physical Properties
Molecular Weight: 222.308 g/mol	logS: -2.47668	SlogP: 1.18127	Reactive groups: 0

Topological Properties
Globularity: 0.107829	Sterimol/B1: 2.304	Sterimol/B2: 3.4527	Sterimol/B3: 4.28594
Sterimol/B4: 4.90801	Sterimol/L: 14.3516

Surface and Volume Properties
Accessible surface: 474.551	Positive charged surface: 326.82	Negative charged surface: 147.732	Volume: 240.625
Hydrophobic surface: 353.523	Hydrophilic surface: 121.028

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

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Parent related molecule:

MMs03221553
PUBCHEM-ZINC05187215