MMsINC Database Search


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MMsINC code: MMs02841073

Type: Ionized
Formula: C₁₁H₁₈NO+

SMILES:

OC(C([NH2+]C)CC)c1ccccc1

InChI:

InChI=1/C11H17NO/c1-3-10(12-2)11(13)9-7-5-4-6-8-9/h4-8,10-13H,3H2,1-2H3/p+1/t10-,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.0757 kcal/mol

Physical Properties
Molecular Weight: 180.271 g/mol	logS: -1.42743	SlogP: 0.7873	Reactive groups: 0

Topological Properties
Globularity: 0.216831	Sterimol/B1: 2.33983	Sterimol/B2: 2.51505	Sterimol/B3: 4.87711
Sterimol/B4: 6.07991	Sterimol/L: 11.3387

Surface and Volume Properties
Accessible surface: 406.705	Positive charged surface: 293.002	Negative charged surface: 113.703	Volume: 202.875
Hydrophobic surface: 305.757	Hydrophilic surface: 100.948

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:

MMs02841072
PUBCHEM-ZINC01998662