MMsINC Database Search


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MMsINC code: MMs00500879

Type: Ionized
Formula: C₁₃H₁₇O₅-

SMILES:

O=C1CC(CC(=O)C1C(C(=O)C)CC(=O)[O-])(C)C

InChI:

InChI=1/C13H18O5/c1-7(14)8(4-11(17)18)12-9(15)5-13(2,3)6-10(12)16/h8,12H,4-6H2,1-3H3,(H,17,18)/p-1/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.9122 kcal/mol

Physical Properties
Molecular Weight: 253.274 g/mol	logS: -1.38801	SlogP: -0.094	Reactive groups: 0

Topological Properties
Globularity: 0.143936	Sterimol/B1: 2.50916	Sterimol/B2: 3.41749	Sterimol/B3: 3.51486
Sterimol/B4: 5.95239	Sterimol/L: 12.2373

Surface and Volume Properties
Accessible surface: 440.04	Positive charged surface: 245.038	Negative charged surface: 195.002	Volume: 238.125
Hydrophobic surface: 256.564	Hydrophilic surface: 183.476

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs00500876
CHEMBLOCK-ZINC00129275