MMsINC Database Search


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MMsINC code: MMs00045584

Type: Ionized
Formula: C₁₃H₂₀NO₂+

SMILES:

O(Cc1ccccc1)C(=O)C[NH2+]C(C)(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.0104 kcal/mol

Physical Properties
Molecular Weight: 222.308 g/mol	logS: -2.49079	SlogP: 1.3581	Reactive groups: 1

Topological Properties
Globularity: 0.086013	Sterimol/B1: 2.32405	Sterimol/B2: 2.36181	Sterimol/B3: 4.96798
Sterimol/B4: 5.04572	Sterimol/L: 15.5947

Surface and Volume Properties
Accessible surface: 496.787	Positive charged surface: 331.252	Negative charged surface: 165.535	Volume: 240.125
Hydrophobic surface: 382.96	Hydrophilic surface: 113.827

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 0

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:

MMs00045583
APOLLO-ZINC00159897