MMsINC Database Search


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MMsINC code: MMs03147306

Type: Neutral
Formula: C₂₁H₁₈O₈

SMILES:

Oc1c2c(cc(CC(OC)=O)c1C(=O)CC(O)C)C(=O)c1c(C2=O)c(O)ccc1

InChI:

InChI=1/C21H18O8/c1-9(22)6-14(24)16-10(8-15(25)29-2)7-12-18(20(16)27)21(28)17-11(19(12)26)4-3-5-13(17)23/h3-5,7,9,22-23,27H,6,8H2,1-2H3/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.754 kcal/mol

Physical Properties
Molecular Weight: 398.367 g/mol	logS: -3.9158	SlogP: 1.54227	Reactive groups: 1

Topological Properties
Globularity: 0.04847	Sterimol/B1: 2.12963	Sterimol/B2: 3.12904	Sterimol/B3: 3.50051
Sterimol/B4: 9.82949	Sterimol/L: 15.7771

Surface and Volume Properties
Accessible surface: 623.676	Positive charged surface: 422.761	Negative charged surface: 200.916	Volume: 345.5
Hydrophobic surface: 388.701	Hydrophilic surface: 234.975

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.