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MMsINC code: MMs03273272

Type: Ionized
Formula: C₁₄H₁₄O₆-2

SMILES:

OC(=O)CC(C(C)(C)c1ccc(cc1)C(=O)[O-])C(=O)[O-]

InChI:

InChI=1/C14H16O6/c1-14(2,10(13(19)20)7-11(15)16)9-5-3-8(4-6-9)12(17)18/h3-6,10H,7H2,1-2H3,(H,15,16)(H,17,18)(H,19,20)/p-2/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.1724 kcal/mol

Physical Properties
Molecular Weight: 278.26 g/mol	logS: -2.57073	SlogP: -0.8315	Reactive groups: 0

Topological Properties
Globularity: 0.112559	Sterimol/B1: 2.25468	Sterimol/B2: 2.93293	Sterimol/B3: 5.45196
Sterimol/B4: 5.70438	Sterimol/L: 14.8186

Surface and Volume Properties
Accessible surface: 467.255	Positive charged surface: 213.935	Negative charged surface: 253.319	Volume: 250.875
Hydrophobic surface: 201.542	Hydrophilic surface: 265.713

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 4	Basic groups: 0
Chiral centers: 1

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:

MMs03273271
PUBCHEM-ZINC05452564