MMsINC Database Search


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MMsINC code: MMs00494177

Type: Neutral
Formula: C₁₈H₂₄O₄

SMILES:

O1C2(CCCCC2)C2(OCCO2)CC1c1ccc(OC)cc1

InChI:

InChI=1/C18H24O4/c1-19-15-7-5-14(6-8-15)16-13-18(20-11-12-21-18)17(22-16)9-3-2-4-10-17/h5-8,16H,2-4,9-13H2,1H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.0855 kcal/mol

Physical Properties
Molecular Weight: 304.386 g/mol	logS: -3.86329	SlogP: 3.6981	Reactive groups: 0

Topological Properties
Globularity: 0.168592	Sterimol/B1: 2.78504	Sterimol/B2: 4.90866	Sterimol/B3: 5.46254
Sterimol/B4: 5.77891	Sterimol/L: 14.732

Surface and Volume Properties
Accessible surface: 546.781	Positive charged surface: 431.111	Negative charged surface: 115.67	Volume: 301.625
Hydrophobic surface: 528.191	Hydrophilic surface: 18.59

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.