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MMsINC code: MMs02827129

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.7605 kcal/mol

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

Topological Properties
Globularity: 0.104584	Sterimol/B1: 2.73549	Sterimol/B2: 3.46064	Sterimol/B3: 3.84367
Sterimol/B4: 5.9371	Sterimol/L: 14.4599

Surface and Volume Properties
Accessible surface: 461.521	Positive charged surface: 336.174	Negative charged surface: 125.347	Volume: 220.875
Hydrophobic surface: 338.436	Hydrophilic surface: 123.085

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:

MMs02827128
PUBCHEM-ZINC01853565