MMsINC Database Search


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MMsINC code: MMs02840332

Type: Ionized
Formula: C₁₆H₂₃INO₂+

SMILES:

Ic1ccc(cc1)C(OCCC[NH+]1CCCCC1C)=O

InChI:

InChI=1/C16H22INO2/c1-13-5-2-3-10-18(13)11-4-12-20-16(19)14-6-8-15(17)9-7-14/h6-9,13H,2-5,10-12H2,1H3/p+1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.6878 kcal/mol

Physical Properties
Molecular Weight: 388.269 g/mol	logS: -3.91476	SlogP: 2.2954	Reactive groups: 0

Topological Properties
Globularity: 0.0363495	Sterimol/B1: 2.28215	Sterimol/B2: 2.45666	Sterimol/B3: 4.29174
Sterimol/B4: 6.54117	Sterimol/L: 18.547

Surface and Volume Properties
Accessible surface: 588.935	Positive charged surface: 361.688	Negative charged surface: 227.247	Volume: 315.5
Hydrophobic surface: 519.972	Hydrophilic surface: 68.963

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:

MMs02840331
PUBCHEM-ZINC01997743