MMsINC Database Search


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MMsINC code: MMs01761184

Type: Neutral
Formula: C₂₃H₂₂O₇

SMILES:

O1c2c(ccc(OCC(OCc3ccccc3)=O)c2C)C(C)=C(CC(OC)=O)C1=O

InChI:

InChI=1/C23H22O7/c1-14-17-9-10-19(28-13-21(25)29-12-16-7-5-4-6-8-16)15(2)22(17)30-23(26)18(14)11-20(24)27-3/h4-10H,11-13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.521 kcal/mol

Physical Properties
Molecular Weight: 410.422 g/mol	logS: -5.788	SlogP: 3.63922	Reactive groups: 1

Topological Properties
Globularity: 0.0359886	Sterimol/B1: 2.00569	Sterimol/B2: 2.33743	Sterimol/B3: 4.92245
Sterimol/B4: 7.24592	Sterimol/L: 22.9959

Surface and Volume Properties
Accessible surface: 710.9	Positive charged surface: 456.404	Negative charged surface: 254.497	Volume: 382.875
Hydrophobic surface: 580.891	Hydrophilic surface: 130.009

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.