MMsINC Database Search


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MMsINC code: MMs00674225

Type: Neutral
Formula: C₂₂H₂₄O₆

SMILES:

O1c2c(ccc(OCc3cc(OC)c(OC)c(OC)c3)c2C)C(=CC1=O)CC

InChI:

InChI=1/C22H24O6/c1-6-15-11-20(23)28-21-13(2)17(8-7-16(15)21)27-12-14-9-18(24-3)22(26-5)19(10-14)25-4/h7-11H,6,12H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.637 kcal/mol

Physical Properties
Molecular Weight: 384.428 g/mol	logS: -5.74651	SlogP: 4.57862	Reactive groups: 0

Topological Properties
Globularity: 0.100377	Sterimol/B1: 2.44355	Sterimol/B2: 4.26795	Sterimol/B3: 6.64731
Sterimol/B4: 7.31661	Sterimol/L: 18.5525

Surface and Volume Properties
Accessible surface: 676.546	Positive charged surface: 504.592	Negative charged surface: 171.954	Volume: 370.5
Hydrophobic surface: 570.954	Hydrophilic surface: 105.592

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.