MMsINC Database Search


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MMsINC code: MMs00726379

Type: Neutral
Formula: C₁₃H₁₆INO

SMILES:

Ic1ccc(NC(=O)CCCCC=C)cc1

InChI:

InChI=1/C13H16INO/c1-2-3-4-5-6-13(16)15-12-9-7-11(14)8-10-12/h2,7-10H,1,3-6H2,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.2198 kcal/mol

Physical Properties
Molecular Weight: 329.181 g/mol	logS: -4.4959	SlogP: 3.9761	Reactive groups: 0

Topological Properties
Globularity: 0.0219888	Sterimol/B1: 2.49499	Sterimol/B2: 3.37498	Sterimol/B3: 3.53304
Sterimol/B4: 4.29683	Sterimol/L: 18.7899

Surface and Volume Properties
Accessible surface: 518.527	Positive charged surface: 276.701	Negative charged surface: 241.827	Volume: 254.875
Hydrophobic surface: 423.14	Hydrophilic surface: 95.387

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.