MMsINC Database Search


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MMsINC code: MMs00675357

Type: Neutral
Formula: C₂₀H₂₆O₆

SMILES:

o1c2c(cc(OCC(OC(C)C)=O)cc2)c(C(OCC)=O)c1C(C)(C)C

InChI:

InChI=1/C20H26O6/c1-7-23-19(22)17-14-10-13(24-11-16(21)25-12(2)3)8-9-15(14)26-18(17)20(4,5)6/h8-10,12H,7,11H2,1-6H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.6909 kcal/mol

Physical Properties
Molecular Weight: 362.422 g/mol	logS: -5.57082	SlogP: 4.2374	Reactive groups: 1

Topological Properties
Globularity: 0.0406783	Sterimol/B1: 2.44545	Sterimol/B2: 2.58762	Sterimol/B3: 4.62542
Sterimol/B4: 9.35985	Sterimol/L: 18.6219

Surface and Volume Properties
Accessible surface: 672.255	Positive charged surface: 440.217	Negative charged surface: 226.634	Volume: 355.625
Hydrophobic surface: 486.224	Hydrophilic surface: 186.031

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.