MMsINC Database Search


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MMsINC code: MMs00866422

Type: Neutral
Formula: C₂₃H₂₄O₆

SMILES:

o1c2c(cc(OC(=O)c3cc(OC)ccc3)cc2)c(C(OCC)=O)c1C(C)(C)C

InChI:

InChI=1/C23H24O6/c1-6-27-22(25)19-17-13-16(10-11-18(17)29-20(19)23(2,3)4)28-21(24)14-8-7-9-15(12-14)26-5/h7-13H,6H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.7 kcal/mol

Physical Properties
Molecular Weight: 396.439 g/mol	logS: -6.62229	SlogP: 5.1348	Reactive groups: 0

Topological Properties
Globularity: 0.0477301	Sterimol/B1: 2.47233	Sterimol/B2: 3.15664	Sterimol/B3: 4.21115
Sterimol/B4: 10.2963	Sterimol/L: 18.8607

Surface and Volume Properties
Accessible surface: 697.739	Positive charged surface: 449.18	Negative charged surface: 243.619	Volume: 381.25
Hydrophobic surface: 557.512	Hydrophilic surface: 140.227

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.