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MMsINC code: MMs02179786

Type: Ionized
Formula: C₁₁H₁₄O₅-2

SMILES:

O=C(C(=O)[O-])C1(CCC(C(=O)[O-])C1(C)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)/p-2/t6-,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.9264 kcal/mol

Physical Properties
Molecular Weight: 226.228 g/mol	logS: -1.93379	SlogP: -1.5022	Reactive groups: 0

Topological Properties
Globularity: 0.406258	Sterimol/B1: 2.26126	Sterimol/B2: 2.58552	Sterimol/B3: 5.07263
Sterimol/B4: 5.47074	Sterimol/L: 11.5694

Surface and Volume Properties
Accessible surface: 378.553	Positive charged surface: 189.627	Negative charged surface: 188.927	Volume: 208.375
Hydrophobic surface: 169.023	Hydrophilic surface: 209.53

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 4	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:

Parent related molecule:

MMs02179785
MDPI-ZINC03846314