MMsINC Database Search


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MMsINC code: MMs00698140

Type: Neutral
Formula: C₂₄H₂₂O₆

SMILES:

o1c2c(cc1C1=COc3c(cc(CCCC)c(OCC(OC)=O)c3)C1=O)cccc2

InChI:

InChI=1/C24H22O6/c1-3-4-7-15-10-17-21(12-20(15)29-14-23(25)27-2)28-13-18(24(17)26)22-11-16-8-5-6-9-19(16)30-22/h5-6,8-13H,3-4,7,14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.213 kcal/mol

Physical Properties
Molecular Weight: 406.434 g/mol	logS: -8.02221	SlogP: 4.94337	Reactive groups: 1

Topological Properties
Globularity: 0.0335578	Sterimol/B1: 2.25302	Sterimol/B2: 2.44053	Sterimol/B3: 4.96699
Sterimol/B4: 10.1904	Sterimol/L: 20.6531

Surface and Volume Properties
Accessible surface: 711.155	Positive charged surface: 459.302	Negative charged surface: 247	Volume: 383.625
Hydrophobic surface: 598.944	Hydrophilic surface: 112.211

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.