MMsINC Database Search


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MMsINC code: MMs03322723

Type: Neutral
Formula: C₁₀H₁₂INO₂

SMILES:

ICC(NC(OC)=O)c1ccccc1

InChI:

InChI=1/C10H12INO2/c1-14-10(13)12-9(7-11)8-5-3-2-4-6-8/h2-6,9H,7H2,1H3,(H,12,13)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.9874 kcal/mol

Physical Properties
Molecular Weight: 305.115 g/mol	logS: -3.4161	SlogP: 2.6142	Reactive groups: 1

Topological Properties
Globularity: 0.11594	Sterimol/B1: 2.75462	Sterimol/B2: 2.78475	Sterimol/B3: 4.1511
Sterimol/B4: 5.81912	Sterimol/L: 13.0127

Surface and Volume Properties
Accessible surface: 430.612	Positive charged surface: 244.508	Negative charged surface: 186.104	Volume: 212.875
Hydrophobic surface: 386.971	Hydrophilic surface: 43.641

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.