MMsINC Database Search


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MMsINC code: MMs02176057

Type: Ionized
Formula: C₁₃H₂₀NO₂+

SMILES:

O(C)c1cc2c(cc1O)C([NH+](CC2)C)CC

InChI:

InChI=1/C13H19NO2/c1-4-11-10-8-12(15)13(16-3)7-9(10)5-6-14(11)2/h7-8,11,15H,4-6H2,1-3H3/p+1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.7286 kcal/mol

Physical Properties
Molecular Weight: 222.308 g/mol	logS: -1.63322	SlogP: 1.01817	Reactive groups: 0

Topological Properties
Globularity: 0.120821	Sterimol/B1: 1.9987	Sterimol/B2: 2.51157	Sterimol/B3: 4.78758
Sterimol/B4: 6.17515	Sterimol/L: 13.1762

Surface and Volume Properties
Accessible surface: 444.7	Positive charged surface: 361.726	Negative charged surface: 82.974	Volume: 235.375
Hydrophobic surface: 348.422	Hydrophilic surface: 96.278

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs02176056
MDPI-ZINC01719352