MMsINC Database Search


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MMsINC code: MMs02220823

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)=22.3657 kcal/mol

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

Topological Properties
Globularity: 0.0232729	Sterimol/B1: 2.37549	Sterimol/B2: 2.51206	Sterimol/B3: 2.63184
Sterimol/B4: 3.81511	Sterimol/L: 14.1803

Surface and Volume Properties
Accessible surface: 389.961	Positive charged surface: 250.815	Negative charged surface: 139.146	Volume: 163.625
Hydrophobic surface: 220.741	Hydrophilic surface: 169.22

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