MMsINC Database Search


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MMsINC code: MMs00351529

Type: Neutral
Formula: C₁₃H₁₈INO

SMILES:

Ic1ccccc1C(=O)NCCCCCC

InChI:

InChI=1/C13H18INO/c1-2-3-4-7-10-15-13(16)11-8-5-6-9-12(11)14/h5-6,8-9H,2-4,7,10H2,1H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.112 kcal/mol

Physical Properties
Molecular Weight: 331.197 g/mol	logS: -4.59717	SlogP: 3.6013	Reactive groups: 0

Topological Properties
Globularity: 0.0152899	Sterimol/B1: 2.37635	Sterimol/B2: 2.37835	Sterimol/B3: 3.61087
Sterimol/B4: 6.1786	Sterimol/L: 17.1561

Surface and Volume Properties
Accessible surface: 516.812	Positive charged surface: 310.071	Negative charged surface: 206.741	Volume: 257.375
Hydrophobic surface: 465.317	Hydrophilic surface: 51.495

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.