MMsINC Database Search


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MMsINC code: MMs02328109

Type: Neutral
Formula: C₉H₉IO₃

SMILES:

Ic1c(cccc1OC)C(OC)=O

InChI:

InChI=1/C9H9IO3/c1-12-7-5-3-4-6(8(7)10)9(11)13-2/h3-5H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.5532 kcal/mol

Physical Properties
Molecular Weight: 292.072 g/mol	logS: -2.80851	SlogP: 2.0864	Reactive groups: 0

Topological Properties
Globularity: 0.0151913	Sterimol/B1: 2.37507	Sterimol/B2: 2.37537	Sterimol/B3: 4.58727
Sterimol/B4: 5.11815	Sterimol/L: 12.9236

Surface and Volume Properties
Accessible surface: 407.348	Positive charged surface: 256.569	Negative charged surface: 150.779	Volume: 191.875
Hydrophobic surface: 377.506	Hydrophilic surface: 29.842

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.