MMsINC Database Search


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MMsINC code: MMs00670221

Type: Neutral
Formula: C₂₃H₁₈O₇

SMILES:

O1c2c(ccc(OC(=O)c3occc3)c2)C(=O)C(c2cc(OC)c(OC)cc2)=C1C

InChI:

InChI=1/C23H18O7/c1-13-21(14-6-9-17(26-2)20(11-14)27-3)22(24)16-8-7-15(12-19(16)29-13)30-23(25)18-5-4-10-28-18/h4-12H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.958 kcal/mol

Physical Properties
Molecular Weight: 406.39 g/mol	logS: -6.53183	SlogP: 4.5223	Reactive groups: 1

Topological Properties
Globularity: 0.045927	Sterimol/B1: 2.37217	Sterimol/B2: 2.37754	Sterimol/B3: 5.53308
Sterimol/B4: 7.36037	Sterimol/L: 21.9252

Surface and Volume Properties
Accessible surface: 682.427	Positive charged surface: 421.833	Negative charged surface: 260.594	Volume: 367.625
Hydrophobic surface: 584.956	Hydrophilic surface: 97.471

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.