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MMsINC code: MMs02179789

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+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.9248 kcal/mol

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

Topological Properties
Globularity: 0.441884	Sterimol/B1: 2.1277	Sterimol/B2: 3.60256	Sterimol/B3: 4.225
Sterimol/B4: 5.80468	Sterimol/L: 10.6814

Surface and Volume Properties
Accessible surface: 386.277	Positive charged surface: 232.561	Negative charged surface: 153.716	Volume: 206
Hydrophobic surface: 162.929	Hydrophilic surface: 223.348

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

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Ions/Tautomers related molecules

MMs02179790
MDPI-ZINC03846316