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MMsINC code: MMs02265697

Type: Neutral
Formula: C₂₂H₂₂O₇

SMILES:

O(C(=O)c1ccccc1)c1ccc(O)c(C(OC)=O)c1C(C(=O)CC)C(=O)CC

InChI:

InChI=1/C22H22O7/c1-4-14(23)18(15(24)5-2)20-17(12-11-16(25)19(20)22(27)28-3)29-21(26)13-9-7-6-8-10-13/h6-12,18,25H,4-5H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.567 kcal/mol

Physical Properties
Molecular Weight: 398.411 g/mol	logS: -4.50927	SlogP: 3.4398	Reactive groups: 1

Topological Properties
Globularity: 0.286246	Sterimol/B1: 2.41406	Sterimol/B2: 3.58271	Sterimol/B3: 6.99511
Sterimol/B4: 9.56338	Sterimol/L: 15.9692

Surface and Volume Properties
Accessible surface: 628.381	Positive charged surface: 407.368	Negative charged surface: 221.013	Volume: 371.25
Hydrophobic surface: 487.902	Hydrophilic surface: 140.479

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs02265698
NCID-ZINC01616141