MMsINC Database Search


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MMsINC code: MMs00438050

Type: Neutral
Formula: C₂₀H₃₀O₄

SMILES:

OC=1CC(CC(=O)C=1C(CCC)C1C(=O)CC(CC1=O)(C)C)(C)C

InChI:

InChI=1/C20H30O4/c1-6-7-12(17-13(21)8-19(2,3)9-14(17)22)18-15(23)10-20(4,5)11-16(18)24/h12,17,23H,6-11H2,1-5H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.8028 kcal/mol

Physical Properties
Molecular Weight: 334.456 g/mol	logS: -4.24792	SlogP: 4.1783	Reactive groups: 1

Topological Properties
Globularity: 0.129886	Sterimol/B1: 2.1717	Sterimol/B2: 3.87668	Sterimol/B3: 4.50717
Sterimol/B4: 9.06616	Sterimol/L: 14.4875

Surface and Volume Properties
Accessible surface: 563.61	Positive charged surface: 392.764	Negative charged surface: 170.846	Volume: 336.5
Hydrophobic surface: 388.872	Hydrophilic surface: 174.738

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00438052
ASINEX-ZINC05022017