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MMsINC code: MMs03039189

Type: Neutral
Formula: C₉H₁₀INO₂

SMILES:

Ic1ccc(cc1)C(N)(C(O)=O)C

InChI:

InChI=1/C9H10INO2/c1-9(11,8(12)13)6-2-4-7(10)5-3-6/h2-5H,11H2,1H3,(H,12,13)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.5928 kcal/mol

Physical Properties
Molecular Weight: 291.088 g/mol	logS: -2.36437	SlogP: 1.8612	Reactive groups: 0

Topological Properties
Globularity: 0.175048	Sterimol/B1: 2.2699	Sterimol/B2: 2.46323	Sterimol/B3: 4.64826
Sterimol/B4: 5.04598	Sterimol/L: 12.347

Surface and Volume Properties
Accessible surface: 396.657	Positive charged surface: 174.091	Negative charged surface: 222.566	Volume: 194.625
Hydrophobic surface: 256.403	Hydrophilic surface: 140.254

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

MMs03039190
PUBCHEM-ZINC03677076