MMsINC Database Search


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MMsINC code: MMs00181850

Type: Neutral
Formula: C₂₁H₁₈O₉

SMILES:

O(C(=O)c1cc(ccc1C(OC)=O)C(=O)c1cc(C(OC)=O)c(cc1)C(OC)=O)C

InChI:

InChI=1/C21H18O9/c1-27-18(23)13-7-5-11(9-15(13)20(25)29-3)17(22)12-6-8-14(19(24)28-2)16(10-12)21(26)30-4/h5-10H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143.605 kcal/mol

Physical Properties
Molecular Weight: 414.366 g/mol	logS: -4.98461	SlogP: 2.064	Reactive groups: 0

Topological Properties
Globularity: 0.0435495	Sterimol/B1: 3.40088	Sterimol/B2: 3.99025	Sterimol/B3: 5.37121
Sterimol/B4: 6.12946	Sterimol/L: 19.177

Surface and Volume Properties
Accessible surface: 649.796	Positive charged surface: 469.772	Negative charged surface: 180.025	Volume: 366.5
Hydrophobic surface: 505.458	Hydrophilic surface: 144.338

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.