MMsINC Database Search


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MMsINC code: MMs03504675

Type: Neutral
Formula: C₁₀H₁₂INO₃

SMILES:

Ic1cc(ccc1O)CC(N)(C(O)=O)C

InChI:

InChI=1/C10H12INO3/c1-10(12,9(14)15)5-6-2-3-8(13)7(11)4-6/h2-4,13H,5,12H2,1H3,(H,14,15)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.5609 kcal/mol

Physical Properties
Molecular Weight: 321.114 g/mol	logS: -2.06389	SlogP: 1.34127	Reactive groups: 0

Topological Properties
Globularity: 0.114918	Sterimol/B1: 2.34333	Sterimol/B2: 2.43936	Sterimol/B3: 4.15337
Sterimol/B4: 6.54547	Sterimol/L: 12.8426

Surface and Volume Properties
Accessible surface: 434.032	Positive charged surface: 216.408	Negative charged surface: 217.624	Volume: 216.625
Hydrophobic surface: 250.35	Hydrophilic surface: 183.682

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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.