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MMsINC code: MMs02827131

Type: Ionized
Formula: C₁₂H₁₈NO₂+

SMILES:

O(C(=O)CC(C[NH3+])c1ccccc1)CC

InChI:

InChI=1/C12H17NO2/c1-2-15-12(14)8-11(9-13)10-6-4-3-5-7-10/h3-7,11H,2,8-9,13H2,1H3/p+1/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.7248 kcal/mol

Physical Properties
Molecular Weight: 208.281 g/mol	logS: -1.57874	SlogP: 0.9653	Reactive groups: 1

Topological Properties
Globularity: 0.196405	Sterimol/B1: 3.09005	Sterimol/B2: 3.09242	Sterimol/B3: 4.32364
Sterimol/B4: 6.99618	Sterimol/L: 12.4986

Surface and Volume Properties
Accessible surface: 453.266	Positive charged surface: 330.737	Negative charged surface: 122.528	Volume: 223.25
Hydrophobic surface: 322.368	Hydrophilic surface: 130.898

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

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Parent related molecule:

MMs02827130
PUBCHEM-ZINC01853566