MMsINC Database Search


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MMsINC code: MMs00562945

Type: Neutral
Formula: C₉H₈I₂O₂

SMILES:

Ic1cc(cc(I)c1OCC)C=O

InChI:

InChI=1/C9H8I2O2/c1-2-13-9-7(10)3-6(5-12)4-8(9)11/h3-5H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.2819 kcal/mol

Physical Properties
Molecular Weight: 401.969 g/mol	logS: -3.75162	SlogP: 3.107	Reactive groups: 1

Topological Properties
Globularity: 0.0340947	Sterimol/B1: 2.53421	Sterimol/B2: 2.9015	Sterimol/B3: 5.35979
Sterimol/B4: 5.39065	Sterimol/L: 12.3164

Surface and Volume Properties
Accessible surface: 421.661	Positive charged surface: 169.369	Negative charged surface: 252.291	Volume: 216.875
Hydrophobic surface: 330.48	Hydrophilic surface: 91.181

Pharmacophoric Properties
Hydrogen bond donors: 0	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.