MMsINC Database Search


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MMsINC code: MMs00117670

Type: Neutral
Formula: C₁₄H₁₈INO

SMILES:

Ic1cc(ccc1)C(=O)NC1CCCCCC1

InChI:

InChI=1/C14H18INO/c15-12-7-5-6-11(10-12)14(17)16-13-8-3-1-2-4-9-13/h5-7,10,13H,1-4,8-9H2,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.6708 kcal/mol

Physical Properties
Molecular Weight: 343.208 g/mol	logS: -4.50889	SlogP: 3.7438	Reactive groups: 0

Topological Properties
Globularity: 0.0615046	Sterimol/B1: 2.88349	Sterimol/B2: 2.9163	Sterimol/B3: 3.72094
Sterimol/B4: 6.47982	Sterimol/L: 14.4025

Surface and Volume Properties
Accessible surface: 494.542	Positive charged surface: 268.195	Negative charged surface: 226.347	Volume: 263.75
Hydrophobic surface: 461.12	Hydrophilic surface: 33.422

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.