MMsINC Database Search


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MMsINC code: MMs02659348

Type: Neutral
Formula: C₁₁H₁₄INO

SMILES:

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

InChI:

InChI=1/C11H14INO/c1-3-8(2)13-11(14)9-4-6-10(12)7-5-9/h4-8H,3H2,1-2H3,(H,13,14)/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.3399 kcal/mol

Physical Properties
Molecular Weight: 303.143 g/mol	logS: -3.37872	SlogP: 2.8195	Reactive groups: 0

Topological Properties
Globularity: 0.102029	Sterimol/B1: 2.33716	Sterimol/B2: 2.44674	Sterimol/B3: 4.51987
Sterimol/B4: 5.58519	Sterimol/L: 14.2029

Surface and Volume Properties
Accessible surface: 453.12	Positive charged surface: 221.874	Negative charged surface: 231.246	Volume: 226.125
Hydrophobic surface: 378.786	Hydrophilic surface: 74.334

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

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.