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MMsINC code: MMs02886593

Type: Ionized
Formula: C₁₃H₁₈NO₂+

SMILES:

O(C(=O)CC([NH3+])Cc1ccccc1)CC=C

InChI:

InChI=1/C13H17NO2/c1-2-8-16-13(15)10-12(14)9-11-6-4-3-5-7-11/h2-7,12H,1,8-10,14H2/p+1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.2701 kcal/mol

Physical Properties
Molecular Weight: 220.292 g/mol	logS: -1.8732	SlogP: 0.95887	Reactive groups: 1

Topological Properties
Globularity: 0.0566849	Sterimol/B1: 3.27615	Sterimol/B2: 3.35338	Sterimol/B3: 3.5018
Sterimol/B4: 3.99752	Sterimol/L: 16.8717

Surface and Volume Properties
Accessible surface: 485.419	Positive charged surface: 319.72	Negative charged surface: 165.699	Volume: 234.375
Hydrophobic surface: 350.63	Hydrophilic surface: 134.789

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:

MMs02886592
PUBCHEM-ZINC02386936