MMsINC Database Search


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MMsINC code: MMs02791389

Type: Neutral
Formula: C₁₃H₁₁IO

SMILES:

Ic1cc(ccc1)-c1cc(ccc1)CO

InChI:

InChI=1/C13H11IO/c14-13-6-2-5-12(8-13)11-4-1-3-10(7-11)9-15/h1-8,15H,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.6739 kcal/mol

Physical Properties
Molecular Weight: 310.134 g/mol	logS: -4.5738	SlogP: 3.7169	Reactive groups: 0

Topological Properties
Globularity: 0.0169187	Sterimol/B1: 2.45981	Sterimol/B2: 2.5259	Sterimol/B3: 2.87093
Sterimol/B4: 8.15609	Sterimol/L: 12.3961

Surface and Volume Properties
Accessible surface: 451.158	Positive charged surface: 190.469	Negative charged surface: 249.618	Volume: 225
Hydrophobic surface: 387.095	Hydrophilic surface: 64.063

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.