MMsINC Database Search


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MMsINC code: MMs02235728

Type: Ionized
Formula: C₁₀H₁₆NO+

SMILES:

Oc1cc(ccc1)C([NH+](C)C)C

InChI:

InChI=1/C10H15NO/c1-8(11(2)3)9-5-4-6-10(12)7-9/h4-8,12H,1-3H3/p+1/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.1293 kcal/mol

Physical Properties
Molecular Weight: 166.244 g/mol	logS: -1.1972	SlogP: 0.6932	Reactive groups: 0

Topological Properties
Globularity: 0.197622	Sterimol/B1: 2.08564	Sterimol/B2: 2.37159	Sterimol/B3: 4.48679
Sterimol/B4: 5.57134	Sterimol/L: 11.179

Surface and Volume Properties
Accessible surface: 380.918	Positive charged surface: 287.458	Negative charged surface: 93.4603	Volume: 186
Hydrophobic surface: 269.263	Hydrophilic surface: 111.655

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:

MMs02235727
NCID-ZINC01577510