MMsINC Database Search


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MMsINC code: MMs02220834

Type: Tautomer
Formula: C₉H₁₄O₄

SMILES:

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

InChI:

InChI=1/C9H14O4/c1-7(10)6-8(11)4-2-3-5-9(12)13/h6,10H,2-5H2,1H3,(H,12,13)/b7-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.7623 kcal/mol

Physical Properties
Molecular Weight: 186.207 g/mol	logS: -0.27237	SlogP: 1.6623	Reactive groups: 1

Topological Properties
Globularity: 0.0242448	Sterimol/B1: 1.969	Sterimol/B2: 2.37513	Sterimol/B3: 2.37537
Sterimol/B4: 4.69392	Sterimol/L: 14.8378

Surface and Volume Properties
Accessible surface: 411.68	Positive charged surface: 267.896	Negative charged surface: 143.784	Volume: 180.125
Hydrophobic surface: 245.743	Hydrophilic surface: 165.937

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:

MMs02220831
NCID-ZINC01557705