MMsINC Database Search


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MMsINC code: MMs02840331

Type: Neutral
Formula: C₁₆H₂₂INO₂

SMILES:

Ic1ccc(cc1)C(OCCCN1CCCCC1C)=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/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.1121 kcal/mol

Physical Properties
Molecular Weight: 387.261 g/mol	logS: -3.93915	SlogP: 3.7125	Reactive groups: 0

Topological Properties
Globularity: 0.0371305	Sterimol/B1: 2.16724	Sterimol/B2: 2.45824	Sterimol/B3: 4.30514
Sterimol/B4: 6.43487	Sterimol/L: 18.767

Surface and Volume Properties
Accessible surface: 591.407	Positive charged surface: 357.592	Negative charged surface: 233.816	Volume: 309.125
Hydrophobic surface: 533.991	Hydrophilic surface: 57.416

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
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:

Ions/Tautomers related molecules

MMs02840332
PUBCHEM-ZINC01997743