MMsINC Database Search


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MMsINC code: MMs03411596

Type: Neutral
Formula: C₁₆H₁₈O₄

SMILES:

O(CCO)c1ccc(cc1)-c1ccc(OCCO)cc1

InChI:

InChI=1/C16H18O4/c17-9-11-19-15-5-1-13(2-6-15)14-3-7-16(8-4-14)20-12-10-18/h1-8,17-18H,9-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.8642 kcal/mol

Physical Properties
Molecular Weight: 274.316 g/mol	logS: -3.50694	SlogP: 2.0958	Reactive groups: 0

Topological Properties
Globularity: 0.0115892	Sterimol/B1: 2.37384	Sterimol/B2: 2.66911	Sterimol/B3: 3.00199
Sterimol/B4: 5.45323	Sterimol/L: 19.3053

Surface and Volume Properties
Accessible surface: 546.916	Positive charged surface: 362.247	Negative charged surface: 173.597	Volume: 268.25
Hydrophobic surface: 431.298	Hydrophilic surface: 115.618

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.