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MMsINC code: MMs02180941

Type: Ionized
Formula: C₁₃H₂₀NO₂+

SMILES:

O(C)c1cc2c(cc1O)CC[NH+](C)C2CC

InChI:

InChI=1/C13H19NO2/c1-4-11-10-8-13(16-3)12(15)7-9(10)5-6-14(11)2/h7-8,11,15H,4-6H2,1-3H3/p+1/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.3771 kcal/mol

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

Topological Properties
Globularity: 0.154703	Sterimol/B1: 1.969	Sterimol/B2: 2.47806	Sterimol/B3: 5.30968
Sterimol/B4: 6.63426	Sterimol/L: 12.6008

Surface and Volume Properties
Accessible surface: 449.615	Positive charged surface: 363.948	Negative charged surface: 85.6668	Volume: 235
Hydrophobic surface: 353.16	Hydrophilic surface: 96.455

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:

MMs02180940
MDPI-ZINC03847422