MMsINC Database Search


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MMsINC code: MMs02993203

Type: Neutral
Formula: C₁₈H₂₄O₄

SMILES:

O(C(=O)C)C1(CCCCC1)C(=O)CCc1ccc(OC)cc1

InChI:

InChI=1/C18H24O4/c1-14(19)22-18(12-4-3-5-13-18)17(20)11-8-15-6-9-16(21-2)10-7-15/h6-7,9-10H,3-5,8,11-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.9717 kcal/mol

Physical Properties
Molecular Weight: 304.386 g/mol	logS: -3.57023	SlogP: 3.46287	Reactive groups: 1

Topological Properties
Globularity: 0.087498	Sterimol/B1: 2.37461	Sterimol/B2: 2.50157	Sterimol/B3: 5.10726
Sterimol/B4: 7.06686	Sterimol/L: 16.9824

Surface and Volume Properties
Accessible surface: 566.892	Positive charged surface: 393.03	Negative charged surface: 173.862	Volume: 307
Hydrophobic surface: 516.609	Hydrophilic surface: 50.283

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.