MMsINC Database Search


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MMsINC code: MMs00008424

Type: Neutral
Formula: C₁₆H₁₂O

SMILES:

o1c(ccc1-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C16H12O/c1-3-7-13(8-4-1)15-11-12-16(17-15)14-9-5-2-6-10-14/h1-12H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.5648 kcal/mol

Physical Properties
Molecular Weight: 220.271 g/mol	logS: -5.77389	SlogP: 4.6136	Reactive groups: 0

Topological Properties
Globularity: 4.21675e-07	Sterimol/B1: 2.09801	Sterimol/B2: 2.1029	Sterimol/B3: 3.45697
Sterimol/B4: 5.02857	Sterimol/L: 15.2485

Surface and Volume Properties
Accessible surface: 452.761	Positive charged surface: 234.956	Negative charged surface: 217.805	Volume: 229.25
Hydrophobic surface: 450.456	Hydrophilic surface: 2.305

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.