MMsINC Database Search


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MMsINC code: MMs00860660

Type: Neutral
Formula: C₁₈H₂₂O₈

SMILES:

O(C)c1cc(ccc1O)C1C(C(OC)=O)C(O)(CC(=O)C1C(OC)=O)C

InChI:

InChI=1/C18H22O8/c1-18(23)8-11(20)14(16(21)25-3)13(15(18)17(22)26-4)9-5-6-10(19)12(7-9)24-2/h5-7,13-15,19,23H,8H2,1-4H3/t13-,14+,15-,18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.5001 kcal/mol

Physical Properties
Molecular Weight: 366.366 g/mol	logS: -1.79898	SlogP: 0.7866	Reactive groups: 0

Topological Properties
Globularity: 0.245047	Sterimol/B1: 4.32436	Sterimol/B2: 4.76858	Sterimol/B3: 5.77069
Sterimol/B4: 6.64377	Sterimol/L: 12.3647

Surface and Volume Properties
Accessible surface: 585.668	Positive charged surface: 452.248	Negative charged surface: 133.42	Volume: 327.75
Hydrophobic surface: 414.42	Hydrophilic surface: 171.248

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.