MMsINC Database Search


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MMsINC code: MMs03765424

Type: Ionized
Formula: C₁₀H₁₆NO+

SMILES:

O(C)c1ccccc1C(C[NH3+])C

InChI:

InChI=1/C10H15NO/c1-8(7-11)9-5-3-4-6-10(9)12-2/h3-6,8H,7,11H2,1-2H3/p+1/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.6241 kcal/mol

Physical Properties
Molecular Weight: 166.244 g/mol	logS: -1.33903	SlogP: 1.0406	Reactive groups: 0

Topological Properties
Globularity: 0.134952	Sterimol/B1: 2.3553	Sterimol/B2: 3.62869	Sterimol/B3: 4.16164
Sterimol/B4: 6.32063	Sterimol/L: 10.528

Surface and Volume Properties
Accessible surface: 390.857	Positive charged surface: 310.654	Negative charged surface: 80.2027	Volume: 186
Hydrophobic surface: 300.634	Hydrophilic surface: 90.223

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:

MMs03765423
PUBCHEM-ZINC06491806