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MMsINC code: MMs03468373

Type: Ionized
Formula: C₁₂H₁₈NO+

SMILES:

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

InChI:

InChI=1/C12H17NO/c1-2-6-12(14)11(13)9-10-7-4-3-5-8-10/h3-5,7-8,11H,2,6,9,13H2,1H3/p+1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.853 kcal/mol

Physical Properties
Molecular Weight: 192.282 g/mol	logS: -2.14258	SlogP: 1.20877	Reactive groups: 1

Topological Properties
Globularity: 0.0770434	Sterimol/B1: 2.91071	Sterimol/B2: 2.91073	Sterimol/B3: 3.52272
Sterimol/B4: 4.86558	Sterimol/L: 14.7621

Surface and Volume Properties
Accessible surface: 443.607	Positive charged surface: 306.453	Negative charged surface: 137.154	Volume: 213.375
Hydrophobic surface: 341.989	Hydrophilic surface: 101.618

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:

MMs03468372
PUBCHEM-ZINC05972845