MMsINC Database Search


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MMsINC code: MMs01116773

Type: Neutral
Formula: C₂₂H₁₆O₆

SMILES:

Oc1c2c(cc3c1ccc(CC)c3C(OC)=O)C(=O)c1c(C2=O)c(O)ccc1

InChI:

InChI=1/C22H16O6/c1-3-10-7-8-11-13(16(10)22(27)28-2)9-14-18(20(11)25)21(26)17-12(19(14)24)5-4-6-15(17)23/h4-9,23,25H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.144 kcal/mol

Physical Properties
Molecular Weight: 376.364 g/mol	logS: -6.40985	SlogP: 3.37537	Reactive groups: 0

Topological Properties
Globularity: 0.0296662	Sterimol/B1: 2.17509	Sterimol/B2: 4.51036	Sterimol/B3: 4.87751
Sterimol/B4: 5.84199	Sterimol/L: 16.6851

Surface and Volume Properties
Accessible surface: 588.405	Positive charged surface: 353.104	Negative charged surface: 223.369	Volume: 335.5
Hydrophobic surface: 401.239	Hydrophilic surface: 187.166

Pharmacophoric Properties
Hydrogen bond donors: 2	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.