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MMsINC code: MMs02262328

Type: Ionized
Formula: C₁₀H₁₆NO+

SMILES:

OCC(C[NH3+])(C)c1ccccc1

InChI:

InChI=1/C10H15NO/c1-10(7-11,8-12)9-5-3-2-4-6-9/h2-6,12H,7-8,11H2,1H3/p+1/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.8108 kcal/mol

Physical Properties
Molecular Weight: 166.244 g/mol	logS: -0.96067	SlogP: 0.1785	Reactive groups: 0

Topological Properties
Globularity: 0.3785	Sterimol/B1: 2.27046	Sterimol/B2: 3.85337	Sterimol/B3: 4.08427
Sterimol/B4: 5.14282	Sterimol/L: 10.6673

Surface and Volume Properties
Accessible surface: 375.174	Positive charged surface: 275.485	Negative charged surface: 99.6894	Volume: 185.75
Hydrophobic surface: 256.227	Hydrophilic surface: 118.947

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02262327
NCID-ZINC01611763