MMsINC Database Search


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MMsINC code: MMs03809050

Type: Neutral
Formula: C₁₂H₇IO

SMILES:

Ic1c2oc3c(c2ccc1)cccc3

InChI:

InChI=1/C12H7IO/c13-10-6-3-5-9-8-4-1-2-7-11(8)14-12(9)10/h1-7H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.8318 kcal/mol

Physical Properties
Molecular Weight: 294.091 g/mol	logS: -5.66841	SlogP: 4.1906	Reactive groups: 0

Topological Properties
Globularity: 1.17207e-07	Sterimol/B1: 2.35616	Sterimol/B2: 2.35984	Sterimol/B3: 3.01947
Sterimol/B4: 6.48166	Sterimol/L: 11.9006

Surface and Volume Properties
Accessible surface: 404.816	Positive charged surface: 160.99	Negative charged surface: 232.97	Volume: 199.75
Hydrophobic surface: 398.419	Hydrophilic surface: 6.397

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