MMsINC Database Search


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MMsINC code: MMs03279745

Type: Neutral
Formula: C₁₆H₁₈O₂

SMILES:

O(C(C(O)c1ccccc1)c1ccccc1)CC

InChI:

InChI=1/C16H18O2/c1-2-18-16(14-11-7-4-8-12-14)15(17)13-9-5-3-6-10-13/h3-12,15-17H,2H2,1H3/t15-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.5147 kcal/mol

Physical Properties
Molecular Weight: 242.318 g/mol	logS: -3.39365	SlogP: 3.6888	Reactive groups: 0

Topological Properties
Globularity: 0.262865	Sterimol/B1: 2.66049	Sterimol/B2: 2.76028	Sterimol/B3: 5.5768
Sterimol/B4: 7.84472	Sterimol/L: 11.8677

Surface and Volume Properties
Accessible surface: 458.402	Positive charged surface: 287.904	Negative charged surface: 170.498	Volume: 255.375
Hydrophobic surface: 401.669	Hydrophilic surface: 56.733

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

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.