MMsINC Database Search


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MMsINC code: MMs00622004

Type: Neutral
Formula: C₁₀H₁₂INO

SMILES:

Ic1cc(NC(=O)C(C)C)ccc1

InChI:

InChI=1/C10H12INO/c1-7(2)10(13)12-9-5-3-4-8(11)6-9/h3-7H,1-2H3,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.5841 kcal/mol

Physical Properties
Molecular Weight: 289.116 g/mol	logS: -2.98939	SlogP: 2.8857	Reactive groups: 0

Topological Properties
Globularity: 0.0422798	Sterimol/B1: 2.62154	Sterimol/B2: 2.92218	Sterimol/B3: 3.16168
Sterimol/B4: 5.83559	Sterimol/L: 13.1563

Surface and Volume Properties
Accessible surface: 428.316	Positive charged surface: 212.196	Negative charged surface: 216.12	Volume: 205.875
Hydrophobic surface: 355.059	Hydrophilic surface: 73.257

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.