MMsINC Database Search


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MMsINC code: MMs02896008

Type: Neutral
Formula: C₁₀H₁₀INO₃

SMILES:

ICC(=O)Nc1ccccc1C(OC)=O

InChI:

InChI=1/C10H10INO3/c1-15-10(14)7-4-2-3-5-8(7)12-9(13)6-11/h2-5H,6H2,1H3,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.857 kcal/mol

Physical Properties
Molecular Weight: 319.098 g/mol	logS: -3.77697	SlogP: 1.8467	Reactive groups: 1

Topological Properties
Globularity: 0.0367728	Sterimol/B1: 2.32015	Sterimol/B2: 2.73452	Sterimol/B3: 3.20376
Sterimol/B4: 7.42038	Sterimol/L: 13.654

Surface and Volume Properties
Accessible surface: 445.789	Positive charged surface: 247.216	Negative charged surface: 198.573	Volume: 213.5
Hydrophobic surface: 384.545	Hydrophilic surface: 61.244

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.