MMsINC Database Search


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MMsINC code: MMs00623372

Type: Neutral
Formula: C₁₄H₁₈INO

SMILES:

Ic1ccc(cc1)C(=O)NC1CCCCCC1

InChI:

InChI=1/C14H18INO/c15-12-9-7-11(8-10-12)14(17)16-13-5-3-1-2-4-6-13/h7-10,13H,1-6H2,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.0404 kcal/mol

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

Topological Properties
Globularity: 0.0585382	Sterimol/B1: 2.63725	Sterimol/B2: 2.71469	Sterimol/B3: 3.6378
Sterimol/B4: 4.9264	Sterimol/L: 16.2598

Surface and Volume Properties
Accessible surface: 497.636	Positive charged surface: 268.895	Negative charged surface: 228.741	Volume: 264.375
Hydrophobic surface: 465.023	Hydrophilic surface: 32.613

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.