MMsINC Database Search


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

MMsINC code: MMs02179787

Type: Neutral
Formula: C₁₁H₁₆O₅

SMILES:

OC(=O)C1CCC(C(=O)C(O)=O)(C)C1(C)C

InChI:

InChI=1/C11H16O5/c1-10(2)6(8(13)14)4-5-11(10,3)7(12)9(15)16/h6H,4-5H2,1-3H3,(H,13,14)(H,15,16)/t6-,11+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.825 kcal/mol

Physical Properties
Molecular Weight: 228.244 g/mol	logS: -1.41289	SlogP: 1.1672	Reactive groups: 0

Topological Properties
Globularity: 0.454993	Sterimol/B1: 1.969	Sterimol/B2: 3.39541	Sterimol/B3: 4.56535
Sterimol/B4: 5.87903	Sterimol/L: 10.4715

Surface and Volume Properties
Accessible surface: 389.348	Positive charged surface: 233.039	Negative charged surface: 156.309	Volume: 203.75
Hydrophobic surface: 164.797	Hydrophilic surface: 224.551

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs02179788
MDPI-ZINC03846315