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MMsINC code: MMs02235140

Type: Ionized
Formula: C₁₃H₂₀NO₃+

SMILES:

Oc1c(C[NH+](CC)CC)c(O)ccc1C(=O)C

InChI:

InChI=1/C13H19NO3/c1-4-14(5-2)8-11-12(16)7-6-10(9(3)15)13(11)17/h6-7,16-17H,4-5,8H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.893 kcal/mol

Physical Properties
Molecular Weight: 238.307 g/mol	logS: -1.47473	SlogP: 0.9915	Reactive groups: 0

Topological Properties
Globularity: 0.202558	Sterimol/B1: 2.14317	Sterimol/B2: 3.57626	Sterimol/B3: 6.21725
Sterimol/B4: 6.67384	Sterimol/L: 11.9812

Surface and Volume Properties
Accessible surface: 466.658	Positive charged surface: 331.862	Negative charged surface: 134.795	Volume: 245.875
Hydrophobic surface: 328.787	Hydrophilic surface: 137.871

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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:

MMs02235139
NCID-ZINC01576582