MMsINC Database Search


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MMsINC code: MMs00801577

Type: Neutral
Formula: C₂₀H₃₀O₅

SMILES:

O(CCCC(C(OCC)=O)C(OCC)=O)c1ccc(cc1)C(CC)C

InChI:

InChI=1/C20H30O5/c1-5-15(4)16-10-12-17(13-11-16)25-14-8-9-18(19(21)23-6-2)20(22)24-7-3/h10-13,15,18H,5-9,14H2,1-4H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.5758 kcal/mol

Physical Properties
Molecular Weight: 350.455 g/mol	logS: -5.08562	SlogP: 4.1015	Reactive groups: 0

Topological Properties
Globularity: 0.031889	Sterimol/B1: 2.55462	Sterimol/B2: 4.94217	Sterimol/B3: 4.97646
Sterimol/B4: 5.47949	Sterimol/L: 20.66

Surface and Volume Properties
Accessible surface: 696.946	Positive charged surface: 498.412	Negative charged surface: 198.534	Volume: 366.625
Hydrophobic surface: 545.712	Hydrophilic surface: 151.234

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