MMsINC Database Search


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MMsINC code: MMs03019900

Type: Neutral
Formula: C₁₂H₂₀O₄

SMILES:

OC(=O)C(CCCCCCC=C)CC(O)=O

InChI:

InChI=1/C12H20O4/c1-2-3-4-5-6-7-8-10(12(15)16)9-11(13)14/h2,10H,1,3-9H2,(H,13,14)(H,15,16)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.4609 kcal/mol

Physical Properties
Molecular Weight: 228.288 g/mol	logS: -2.80177	SlogP: 2.6885	Reactive groups: 0

Topological Properties
Globularity: 0.0336511	Sterimol/B1: 2.41094	Sterimol/B2: 3.63389	Sterimol/B3: 3.79237
Sterimol/B4: 3.92328	Sterimol/L: 17.8211

Surface and Volume Properties
Accessible surface: 492.727	Positive charged surface: 346.348	Negative charged surface: 146.38	Volume: 234.25
Hydrophobic surface: 284.87	Hydrophilic surface: 207.857

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	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

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Ions/Tautomers related molecules

MMs03019901
PUBCHEM-ZINC03604096