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MMsINC code: MMs01719939

Type: Neutral
Formula: C₂₁H₂₂O₈

SMILES:

O(C(=O)CCCOc1ccc(OC)cc1)c1cc(cc(c1)C(OC)=O)C(OC)=O

InChI:

InChI=1/C21H22O8/c1-25-16-6-8-17(9-7-16)28-10-4-5-19(22)29-18-12-14(20(23)26-2)11-15(13-18)21(24)27-3/h6-9,11-13H,4-5,10H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.106 kcal/mol

Physical Properties
Molecular Weight: 402.399 g/mol	logS: -4.47329	SlogP: 3.033	Reactive groups: 0

Topological Properties
Globularity: 0.0309235	Sterimol/B1: 2.24931	Sterimol/B2: 5.33237	Sterimol/B3: 6.71094
Sterimol/B4: 7.70243	Sterimol/L: 21.0015

Surface and Volume Properties
Accessible surface: 732.117	Positive charged surface: 526.099	Negative charged surface: 206.018	Volume: 371.875
Hydrophobic surface: 600.438	Hydrophilic surface: 131.679

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.