MMsINC Database Search


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MMsINC code: MMs02220838

Type: Ionized
Formula: C₉H₁₃O₄-

SMILES:

O=C(\C=C(\O)/CCCCC(=O)[O-])C

InChI:

InChI=1/C9H14O4/c1-7(10)6-8(11)4-2-3-5-9(12)13/h6,11H,2-5H2,1H3,(H,12,13)/p-1/b8-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.9165 kcal/mol

Physical Properties
Molecular Weight: 185.199 g/mol	logS: -0.53282	SlogP: 0.3276	Reactive groups: 1

Topological Properties
Globularity: 0.071183	Sterimol/B1: 2.24298	Sterimol/B2: 2.70088	Sterimol/B3: 3.1587
Sterimol/B4: 5.71415	Sterimol/L: 13.615

Surface and Volume Properties
Accessible surface: 404.187	Positive charged surface: 231.202	Negative charged surface: 172.986	Volume: 178.875
Hydrophobic surface: 233.145	Hydrophilic surface: 171.042

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