MMsINC Database Search


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MMsINC code: MMs03232492

Type: Neutral
Formula: C₁₁H₁₄INO

SMILES:

Ic1ccccc1NC(=O)CC(C)C

InChI:

InChI=1/C11H14INO/c1-8(2)7-11(14)13-10-6-4-3-5-9(10)12/h3-6,8H,7H2,1-2H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.6852 kcal/mol

Physical Properties
Molecular Weight: 303.143 g/mol	logS: -3.81806	SlogP: 3.2758	Reactive groups: 0

Topological Properties
Globularity: 0.0690794	Sterimol/B1: 2.1698	Sterimol/B2: 3.08539	Sterimol/B3: 4.19515
Sterimol/B4: 6.42066	Sterimol/L: 13.4273

Surface and Volume Properties
Accessible surface: 443.243	Positive charged surface: 234.997	Negative charged surface: 208.246	Volume: 223.25
Hydrophobic surface: 377.59	Hydrophilic surface: 65.653

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.