MMsINC Database Search


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MMsINC code: MMs00046534

Type: Neutral
Formula: C₁₁H₉IO

SMILES:

Ic1c2c(cccc2CO)ccc1

InChI:

InChI=1/C11H9IO/c12-10-6-2-4-8-3-1-5-9(7-13)11(8)10/h1-6,13H,7H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.074 kcal/mol

Physical Properties
Molecular Weight: 284.096 g/mol	logS: -4.0253	SlogP: 3.2031	Reactive groups: 0

Topological Properties
Globularity: 0.0142727	Sterimol/B1: 2.37438	Sterimol/B2: 2.37493	Sterimol/B3: 2.51623
Sterimol/B4: 7.90865	Sterimol/L: 10.9832

Surface and Volume Properties
Accessible surface: 374.519	Positive charged surface: 170.216	Negative charged surface: 193.675	Volume: 190.625
Hydrophobic surface: 322.064	Hydrophilic surface: 52.455

Pharmacophoric Properties
Hydrogen bond donors: 1	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.