MMsINC Database Search


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MMsINC code: MMs02403107

Type: Tautomer
Formula: C₁₇H₁₈O₆

SMILES:

o1c2c(c(C)c1CC(=O)CC(=O)C)c(O)c(C)c(O)c2C(=O)C

InChI:

InChI=1/C17H18O6/c1-7(18)5-11(20)6-12-8(2)13-15(21)9(3)16(22)14(10(4)19)17(13)23-12/h21-22H,5-6H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.4543 kcal/mol

Physical Properties
Molecular Weight: 318.325 g/mol	logS: -3.47945	SlogP: 2.75411	Reactive groups: 1

Topological Properties
Globularity: 0.0695198	Sterimol/B1: 2.0579	Sterimol/B2: 3.33703	Sterimol/B3: 3.99133
Sterimol/B4: 8.76222	Sterimol/L: 15.5807

Surface and Volume Properties
Accessible surface: 567.162	Positive charged surface: 358.701	Negative charged surface: 202.656	Volume: 293.5
Hydrophobic surface: 403.177	Hydrophilic surface: 163.985

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

search links for this molecule:

Parent related molecule:

MMs02403106
NCID-ZINC04772385