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MMsINC code: MMs00399664

Type: Neutral
Formula: C₁₂H₁₈O₅

SMILES:

O=C1CCCCC1(CCC(O)=O)CCC(O)=O

InChI:

InChI=1/C12H18O5/c13-9-3-1-2-6-12(9,7-4-10(14)15)8-5-11(16)17/h1-8H2,(H,14,15)(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.6179 kcal/mol

Physical Properties
Molecular Weight: 242.271 g/mol	logS: -0.66151	SlogP: 1.8455	Reactive groups: 0

Topological Properties
Globularity: 0.228213	Sterimol/B1: 2.86199	Sterimol/B2: 3.39624	Sterimol/B3: 4.21512
Sterimol/B4: 7.55372	Sterimol/L: 12.2191

Surface and Volume Properties
Accessible surface: 439.716	Positive charged surface: 276.227	Negative charged surface: 163.489	Volume: 224.875
Hydrophobic surface: 214.994	Hydrophilic surface: 224.722

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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

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Ions/Tautomers related molecules

MMs00399665
ASINEX-ZINC04902890