MMsINC Database Search


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MMsINC code: MMs02264354

Type: Ionized
Formula: C₁₀H₁₆NO+

SMILES:

OC(C([NH3+])CC)c1ccccc1

InChI:

InChI=1/C10H15NO/c1-2-9(11)10(12)8-6-4-3-5-7-8/h3-7,9-10,12H,2,11H2,1H3/p+1/t9-,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.1815 kcal/mol

Physical Properties
Molecular Weight: 166.244 g/mol	logS: -1.35185	SlogP: 0.836	Reactive groups: 0

Topological Properties
Globularity: 0.137672	Sterimol/B1: 2.31953	Sterimol/B2: 3.32662	Sterimol/B3: 4.1463
Sterimol/B4: 4.24833	Sterimol/L: 12.437

Surface and Volume Properties
Accessible surface: 388.487	Positive charged surface: 274.793	Negative charged surface: 113.694	Volume: 184.125
Hydrophobic surface: 286.554	Hydrophilic surface: 101.933

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

MMs02264353
NCID-ZINC01614514