MMsINC Database Search


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MMsINC code: MMs03926678

Type: Ionized
Formula: C₁₀H₁₆NO+

SMILES:

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

InChI:

InChI=1/C10H15NO/c1-12-8-10(11)7-9-5-3-2-4-6-9/h2-6,10H,7-8,11H2,1H3/p+1/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.0646 kcal/mol

Physical Properties
Molecular Weight: 166.244 g/mol	logS: -1.22952	SlogP: 0.48597	Reactive groups: 0

Topological Properties
Globularity: 0.0903756	Sterimol/B1: 2.66659	Sterimol/B2: 3.59553	Sterimol/B3: 3.62663
Sterimol/B4: 3.64507	Sterimol/L: 13.3095

Surface and Volume Properties
Accessible surface: 399.666	Positive charged surface: 309.426	Negative charged surface: 90.2397	Volume: 186.375
Hydrophobic surface: 344.156	Hydrophilic surface: 55.51

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:

MMs03926677
SIAL-ZINC04977290