MMsINC Database Search


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MMsINC code: MMs03733227

Type: Ionized
Formula: C₁₀H₁₆NO+

SMILES:

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

InChI:

InChI=1/C10H15NO/c1-9(11)7-12-8-10-5-3-2-4-6-10/h2-6,9H,7-8,11H2,1H3/p+1/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.9989 kcal/mol

Physical Properties
Molecular Weight: 166.244 g/mol	logS: -1.49526	SlogP: 1.1	Reactive groups: 0

Topological Properties
Globularity: 0.147638	Sterimol/B1: 2.72081	Sterimol/B2: 3.5018	Sterimol/B3: 3.75527
Sterimol/B4: 5.02657	Sterimol/L: 11.9333

Surface and Volume Properties
Accessible surface: 405.716	Positive charged surface: 297.926	Negative charged surface: 107.79	Volume: 186.5
Hydrophobic surface: 319.202	Hydrophilic surface: 86.514

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:

MMs03733226
PUBCHEM-ZINC06443085