MMsINC Database Search


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MMsINC code: MMs02523688

Type: Tautomer
Formula: C₁₇H₂₄O₇

SMILES:

O=C1C(C(OC)=O)C(CC(=O)C1C(=O)CCCCC(OC)=O)(C)C

InChI:

InChI=1/C17H24O7/c1-17(2)9-11(19)13(15(21)14(17)16(22)24-4)10(18)7-5-6-8-12(20)23-3/h13-14H,5-9H2,1-4H3/t13-,14+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.351 kcal/mol

Physical Properties
Molecular Weight: 340.372 g/mol	logS: -2.34424	SlogP: 1.2624	Reactive groups: 1

Topological Properties
Globularity: 0.0382476	Sterimol/B1: 2.94922	Sterimol/B2: 2.98776	Sterimol/B3: 3.84482
Sterimol/B4: 7.49791	Sterimol/L: 19.1487

Surface and Volume Properties
Accessible surface: 607.308	Positive charged surface: 447.762	Negative charged surface: 159.546	Volume: 322.375
Hydrophobic surface: 441.428	Hydrophilic surface: 165.88

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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

search links for this molecule:

Parent related molecule:

MMs02523687
NIH-ZINC01876102