MMsINC Database Search


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MMsINC code: MMs03462974

Type: Ionized
Formula: C₁₃H₂₀NO₂+

SMILES:

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

InChI:

InChI=1/C13H19NO2/c1-10(2)9-16-13(15)12(14)8-11-6-4-3-5-7-11/h3-7,10,12H,8-9,14H2,1-2H3/p+1/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.0126 kcal/mol

Physical Properties
Molecular Weight: 222.308 g/mol	logS: -2.2258	SlogP: 1.03877	Reactive groups: 0

Topological Properties
Globularity: 0.0749568	Sterimol/B1: 2.66659	Sterimol/B2: 2.69475	Sterimol/B3: 3.85563
Sterimol/B4: 5.80608	Sterimol/L: 15.1034

Surface and Volume Properties
Accessible surface: 488.972	Positive charged surface: 339.346	Negative charged surface: 149.626	Volume: 242.25
Hydrophobic surface: 366.615	Hydrophilic surface: 122.357

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:

MMs03462973
PUBCHEM-ZINC05962704