MMsINC Database Search


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MMsINC code: MMs02470762

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)=68.4627 kcal/mol

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

Topological Properties
Globularity: 0.267575	Sterimol/B1: 2.78809	Sterimol/B2: 2.79426	Sterimol/B3: 5.11518
Sterimol/B4: 6.61963	Sterimol/L: 11.1308

Surface and Volume Properties
Accessible surface: 450.83	Positive charged surface: 300.167	Negative charged surface: 150.663	Volume: 262.125
Hydrophobic surface: 186.048	Hydrophilic surface: 264.782

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.