MMsINC Database Search


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MMsINC code: MMs02430388

Type: Ionized
Formula: C₁₁H₁₃O₅-

SMILES:

O=C1CCCCC=C(C(=O)[O-])C1C(OC)=O

InChI:

InChI=1/C11H14O5/c1-16-11(15)9-7(10(13)14)5-3-2-4-6-8(9)12/h5,9H,2-4,6H2,1H3,(H,13,14)/p-1/b7-5+/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.5413 kcal/mol

Physical Properties
Molecular Weight: 225.22 g/mol	logS: -1.80136	SlogP: -0.405	Reactive groups: 0

Topological Properties
Globularity: 0.159478	Sterimol/B1: 3.12456	Sterimol/B2: 3.51453	Sterimol/B3: 3.78111
Sterimol/B4: 6.13287	Sterimol/L: 11.6469

Surface and Volume Properties
Accessible surface: 413.404	Positive charged surface: 263.746	Negative charged surface: 149.658	Volume: 205.75
Hydrophobic surface: 268.232	Hydrophilic surface: 145.172

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs02430387
NCID-ZINC05029961