MMsINC Database Search


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MMsINC code: MMs02386528

Type: Neutral
Formula: C₁₂H₇IO

SMILES:

Ic1cc2c3c(oc2cc1)cccc3

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.6277 kcal/mol

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

Topological Properties
Globularity: 1.24702e-07	Sterimol/B1: 2.35764	Sterimol/B2: 2.35836	Sterimol/B3: 3.55243
Sterimol/B4: 5.08749	Sterimol/L: 12.9306

Surface and Volume Properties
Accessible surface: 406.017	Positive charged surface: 157.099	Negative charged surface: 238.061	Volume: 199.125
Hydrophobic surface: 393.741	Hydrophilic surface: 12.276

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.