MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03399915

Type: Neutral
Formula: C₁₁H₂₀O₄

SMILES:

O1CC(CO)C(C(O)CCCCC)C1=O

InChI:

InChI=1/C11H20O4/c1-2-3-4-5-9(13)10-8(6-12)7-15-11(10)14/h8-10,12-13H,2-7H2,1H3/t8-,9+,10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.3544 kcal/mol

Physical Properties
Molecular Weight: 216.277 g/mol	logS: -1.64992	SlogP: 0.7091	Reactive groups: 0

Topological Properties
Globularity: 0.0594247	Sterimol/B1: 2.83175	Sterimol/B2: 3.38368	Sterimol/B3: 3.50691
Sterimol/B4: 4.09596	Sterimol/L: 15.1877

Surface and Volume Properties
Accessible surface: 453.45	Positive charged surface: 339.506	Negative charged surface: 113.944	Volume: 218.375
Hydrophobic surface: 290.948	Hydrophilic surface: 162.502

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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:

Ions/Tautomers related molecules: no related molecules available.