MMsINC Database Search


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MMsINC code: MMs03420436

Type: Ionized
Formula: C₁₃H₂₀NO₂+

SMILES:

O(C(CC[NH+](C)C)c1ccccc1)C(=O)C

InChI:

InChI=1/C13H19NO2/c1-11(15)16-13(9-10-14(2)3)12-7-5-4-6-8-12/h4-8,13H,9-10H2,1-3H3/p+1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.5781 kcal/mol

Physical Properties
Molecular Weight: 222.308 g/mol	logS: -1.84924	SlogP: 0.9209	Reactive groups: 0

Topological Properties
Globularity: 0.168649	Sterimol/B1: 2.33651	Sterimol/B2: 3.37113	Sterimol/B3: 4.26835
Sterimol/B4: 7.62377	Sterimol/L: 13.3924

Surface and Volume Properties
Accessible surface: 483.766	Positive charged surface: 356.152	Negative charged surface: 127.615	Volume: 242.375
Hydrophobic surface: 392.506	Hydrophilic surface: 91.26

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:

MMs03420435
PUBCHEM-ZINC05857383