MMsINC Database Search


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MMsINC code: MMs00109747

Type: Neutral
Formula: C₁₄H₁₈INO

SMILES:

Ic1ccccc1C(=O)NC1CCCCCC1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.0939 kcal/mol

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

Topological Properties
Globularity: 0.0650265	Sterimol/B1: 2.44983	Sterimol/B2: 2.86409	Sterimol/B3: 3.9305
Sterimol/B4: 6.7263	Sterimol/L: 14.5523

Surface and Volume Properties
Accessible surface: 488.991	Positive charged surface: 280.973	Negative charged surface: 208.018	Volume: 261
Hydrophobic surface: 471.544	Hydrophilic surface: 17.447

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.