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MMsINC code: MMs03287038

Type: Neutral
Formula: C₁₆H₂₂O₆

SMILES:

O(C)C1=CC(=O)C2CC=C(C)C(CC(O)=O)C2(COC)C1O

InChI:

InChI=1/C16H22O6/c1-9-4-5-10-12(17)7-13(22-3)15(20)16(10,8-21-2)11(9)6-14(18)19/h4,7,10-11,15,20H,5-6,8H2,1-3H3,(H,18,19)/t10-,11+,15+,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.2693 kcal/mol

Physical Properties
Molecular Weight: 310.346 g/mol	logS: -0.81165	SlogP: 1.1502	Reactive groups: 1

Topological Properties
Globularity: 0.202807	Sterimol/B1: 3.4396	Sterimol/B2: 3.56045	Sterimol/B3: 4.98273
Sterimol/B4: 5.67305	Sterimol/L: 12.9171

Surface and Volume Properties
Accessible surface: 496.022	Positive charged surface: 364.392	Negative charged surface: 131.631	Volume: 288.375
Hydrophobic surface: 329.56	Hydrophilic surface: 166.462

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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

MMs03287039
PUBCHEM-ZINC05497663