MMsINC Database Search


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MMsINC code: MMs03290458

Type: Neutral
Formula: C₂₀H₁₈O₈

SMILES:

O1C2=CC(=O)C(C(=O)C)C(=O)C2(c2c1c(C(=O)C)c(O)c(C)c2OC(=O)C)C

InChI:

InChI=1/C20H18O8/c1-7-16(25)14(9(3)22)18-15(17(7)27-10(4)23)20(5)12(28-18)6-11(24)13(8(2)21)19(20)26/h6,13,25H,1-5H3/t13-,20+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.261 kcal/mol

Physical Properties
Molecular Weight: 386.356 g/mol	logS: -3.95808	SlogP: 1.71952	Reactive groups: 1

Topological Properties
Globularity: 0.121701	Sterimol/B1: 2.7833	Sterimol/B2: 3.41658	Sterimol/B3: 4.48125
Sterimol/B4: 8.63326	Sterimol/L: 13.8645

Surface and Volume Properties
Accessible surface: 564.597	Positive charged surface: 297.36	Negative charged surface: 267.237	Volume: 337.5
Hydrophobic surface: 371.282	Hydrophilic surface: 193.315

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs03290461 PUBCHEM-ZINC05503777	MMs03290462 PUBCHEM-ZINC05503777	MMs03290459 PUBCHEM-ZINC05503777
MMs03290460 PUBCHEM-ZINC05503777