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MMsINC code: MMs01794034

Type: Neutral
Formula: C₂₂H₂₂O₇

SMILES:

O\1c2c(ccc(OC(C(OC)=O)C)c2C)C(=O)/C/1=C\c1cc(OC)c(OC)cc1

InChI:

InChI=1/C22H22O7/c1-12-16(28-13(2)22(24)27-5)9-7-15-20(23)19(29-21(12)15)11-14-6-8-17(25-3)18(10-14)26-4/h6-11,13H,1-5H3/b19-11-/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=145.556 kcal/mol

Physical Properties
Molecular Weight: 398.411 g/mol	logS: -5.59548	SlogP: 3.56872	Reactive groups: 1

Topological Properties
Globularity: 0.0184228	Sterimol/B1: 3.20144	Sterimol/B2: 3.67805	Sterimol/B3: 4.69398
Sterimol/B4: 7.25658	Sterimol/L: 21.1261

Surface and Volume Properties
Accessible surface: 683.353	Positive charged surface: 487.915	Negative charged surface: 195.438	Volume: 371.375
Hydrophobic surface: 562.945	Hydrophilic surface: 120.408

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs01794035
IBS-ZINC02136887