MMsINC Database Search


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MMsINC code: MMs02309507

Type: Neutral
Formula: C₁₅H₂₀O₅

SMILES:

O(C(=O)C)c1c(C)c(COC(=O)C)c(OC)c(C)c1C

InChI:

InChI=1/C15H20O5/c1-8-9(2)15(18-6)13(7-19-11(4)16)10(3)14(8)20-12(5)17/h7H2,1-6H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.1254 kcal/mol

Physical Properties
Molecular Weight: 280.32 g/mol	logS: -2.65928	SlogP: 2.87526	Reactive groups: 0

Topological Properties
Globularity: 0.0765065	Sterimol/B1: 2.56088	Sterimol/B2: 3.61069	Sterimol/B3: 3.94958
Sterimol/B4: 6.47026	Sterimol/L: 14.2739

Surface and Volume Properties
Accessible surface: 518.397	Positive charged surface: 331.728	Negative charged surface: 186.67	Volume: 274.25
Hydrophobic surface: 437.331	Hydrophilic surface: 81.066

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.