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MMsINC code: MMs02179792

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.927 kcal/mol

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

Topological Properties
Globularity: 0.406413	Sterimol/B1: 2.17855	Sterimol/B2: 2.65626	Sterimol/B3: 4.67555
Sterimol/B4: 5.87669	Sterimol/L: 11.5654

Surface and Volume Properties
Accessible surface: 381.338	Positive charged surface: 192.647	Negative charged surface: 188.691	Volume: 208.375
Hydrophobic surface: 172.585	Hydrophilic surface: 208.753

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

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Parent related molecule:

MMs02179791
MDPI-ZINC03846317