MMsINC Database Search


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MMsINC code: MMs00010875

Type: Neutral
Formula: C₁₅H₁₄O₂

SMILES:

O1CC1COc1ccccc1-c1ccccc1

InChI:

InChI=1/C15H14O2/c1-2-6-12(7-3-1)14-8-4-5-9-15(14)17-11-13-10-16-13/h1-9,13H,10-11H2/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.861 kcal/mol

Physical Properties
Molecular Weight: 226.275 g/mol	logS: -4.15312	SlogP: 3.1312	Reactive groups: 1

Topological Properties
Globularity: 0.0732149	Sterimol/B1: 2.40235	Sterimol/B2: 3.04271	Sterimol/B3: 3.08505
Sterimol/B4: 8.44271	Sterimol/L: 12.504

Surface and Volume Properties
Accessible surface: 466.878	Positive charged surface: 252.827	Negative charged surface: 209.264	Volume: 233.875
Hydrophobic surface: 437.315	Hydrophilic surface: 29.563

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.