MMsINC Database Search


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MMsINC code: MMs00011763

Type: Neutral
Formula: C₁₃H₁₂O

SMILES:

OCc1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C13H12O/c14-10-11-6-8-13(9-7-11)12-4-2-1-3-5-12/h1-9,14H,10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.4917 kcal/mol

Physical Properties
Molecular Weight: 184.238 g/mol	logS: -3.58228	SlogP: 3.1123	Reactive groups: 0

Topological Properties
Globularity: 0.0144691	Sterimol/B1: 2.34848	Sterimol/B2: 2.80218	Sterimol/B3: 3.627
Sterimol/B4: 3.62744	Sterimol/L: 13.8836

Surface and Volume Properties
Accessible surface: 407.337	Positive charged surface: 217.064	Negative charged surface: 179.202	Volume: 194.625
Hydrophobic surface: 342.571	Hydrophilic surface: 64.766

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.