MMsINC Database Search


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MMsINC code: MMs03286552

Type: Neutral
Formula: C₁₅H₂₀O₆

SMILES:

O1C(O)C2C3(C(CC=C2C=O)C(CC(O)C3O)(C)C)C1=O

InChI:

InChI=1/C15H20O6/c1-14(2)5-8(17)11(18)15-9(14)4-3-7(6-16)10(15)12(19)21-13(15)20/h3,6,8-12,17-19H,4-5H2,1-2H3/t8-,9+,10+,11-,12+,15+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.7851 kcal/mol

Physical Properties
Molecular Weight: 296.319 g/mol	logS: -1.3595	SlogP: -0.2389	Reactive groups: 1

Topological Properties
Globularity: 0.421191	Sterimol/B1: 2.37906	Sterimol/B2: 3.22763	Sterimol/B3: 5.13376
Sterimol/B4: 6.65712	Sterimol/L: 11.1834

Surface and Volume Properties
Accessible surface: 449.185	Positive charged surface: 316.209	Negative charged surface: 132.975	Volume: 261.875
Hydrophobic surface: 196.182	Hydrophilic surface: 253.003

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 6

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.