MMsINC Database Search


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MMsINC code: MMs00447700

Type: Neutral
Formula: C₁₅H₉IO₃

SMILES:

IC=1C(Oc2c(cccc2)C=1Oc1ccccc1)=O

InChI:

InChI=1/C15H9IO3/c16-13-14(18-10-6-2-1-3-7-10)11-8-4-5-9-12(11)19-15(13)17/h1-9H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.6663 kcal/mol

Physical Properties
Molecular Weight: 364.138 g/mol	logS: -6.46356	SlogP: 3.8971	Reactive groups: 0

Topological Properties
Globularity: 0.141154	Sterimol/B1: 3.05939	Sterimol/B2: 3.99071	Sterimol/B3: 4.46214
Sterimol/B4: 7.34939	Sterimol/L: 12.2474

Surface and Volume Properties
Accessible surface: 471.559	Positive charged surface: 203.629	Negative charged surface: 267.93	Volume: 251.875
Hydrophobic surface: 413.64	Hydrophilic surface: 57.919

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.