MMsINC Database Search


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MMsINC code: MMs01630273

Type: Neutral
Formula: C₁₁H₁₂INO

SMILES:

Ic1ccc(NC(=O)C2CC2C)cc1

InChI:

InChI=1/C11H12INO/c1-7-6-10(7)11(14)13-9-4-2-8(12)3-5-9/h2-5,7,10H,6H2,1H3,(H,13,14)/t7-,10+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.1384 kcal/mol

Physical Properties
Molecular Weight: 301.127 g/mol	logS: -3.40257	SlogP: 2.8857	Reactive groups: 0

Topological Properties
Globularity: 0.0504208	Sterimol/B1: 2.38908	Sterimol/B2: 2.71476	Sterimol/B3: 3.32135
Sterimol/B4: 5.37612	Sterimol/L: 14.0771

Surface and Volume Properties
Accessible surface: 443.016	Positive charged surface: 221.044	Negative charged surface: 221.972	Volume: 218.75
Hydrophobic surface: 392.009	Hydrophilic surface: 51.007

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.