MMsINC Database Search


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MMsINC code: MMs00860420

Type: Neutral
Formula: C₂₃H₂₄O₆

SMILES:

O1C=C(Oc2ccc(cc2)C)C(=O)c2c1cc(OC(C(OC(CC)C)=O)C)cc2

InChI:

InChI=1/C23H24O6/c1-5-15(3)27-23(25)16(4)28-18-10-11-19-20(12-18)26-13-21(22(19)24)29-17-8-6-14(2)7-9-17/h6-13,15-16H,5H2,1-4H3/t15-,16+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.931 kcal/mol

Physical Properties
Molecular Weight: 396.439 g/mol	logS: -6.4164	SlogP: 4.59952	Reactive groups: 1

Topological Properties
Globularity: 0.0450084	Sterimol/B1: 2.36357	Sterimol/B2: 2.55255	Sterimol/B3: 5.44816
Sterimol/B4: 8.77036	Sterimol/L: 20.4833

Surface and Volume Properties
Accessible surface: 708.709	Positive charged surface: 423.821	Negative charged surface: 284.888	Volume: 379.375
Hydrophobic surface: 575.616	Hydrophilic surface: 133.093

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.