MMsINC Database Search


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MMsINC code: MMs00280972

Type: Neutral
Formula: C₁₁H₁₄INO

SMILES:

Ic1ccccc1C(=O)NCCCC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.0616 kcal/mol

Physical Properties
Molecular Weight: 303.143 g/mol	logS: -3.56673	SlogP: 2.8211	Reactive groups: 0

Topological Properties
Globularity: 0.0177179	Sterimol/B1: 2.3756	Sterimol/B2: 2.37826	Sterimol/B3: 3.53887
Sterimol/B4: 6.2372	Sterimol/L: 14.7397

Surface and Volume Properties
Accessible surface: 455.839	Positive charged surface: 255.376	Negative charged surface: 200.463	Volume: 222.375
Hydrophobic surface: 404.503	Hydrophilic surface: 51.336

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.