MMsINC Database Search


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MMsINC code: MMs02220824

Type: Tautomer
Formula: C₈H₁₂O₄

SMILES:

OC(=O)CCCC(=O)\C=C(\O)/C

InChI:

InChI=1/C8H12O4/c1-6(9)5-7(10)3-2-4-8(11)12/h5,9H,2-4H2,1H3,(H,11,12)/b6-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.7248 kcal/mol

Physical Properties
Molecular Weight: 172.18 g/mol	logS: -0.0706	SlogP: 1.2722	Reactive groups: 1

Topological Properties
Globularity: 0.0268355	Sterimol/B1: 2.22642	Sterimol/B2: 2.40017	Sterimol/B3: 2.58054
Sterimol/B4: 4.68815	Sterimol/L: 13.8313

Surface and Volume Properties
Accessible surface: 379.215	Positive charged surface: 240.418	Negative charged surface: 138.797	Volume: 163.875
Hydrophobic surface: 214.053	Hydrophilic surface: 165.162

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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:

MMs02220821
NCID-ZINC01557704