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MMsINC code: MMs03444776

Type: Ionized
Formula: C₁₆H₁₈O₆-2

SMILES:

O(C(=O)c1ccccc1C(=O)[O-])CC(CCCC(=O)[O-])CC

InChI:

InChI=1/C16H20O6/c1-2-11(6-5-9-14(17)18)10-22-16(21)13-8-4-3-7-12(13)15(19)20/h3-4,7-8,11H,2,5-6,9-10H2,1H3,(H,17,18)(H,19,20)/p-2/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.086 kcal/mol

Physical Properties
Molecular Weight: 306.314 g/mol	logS: -3.45697	SlogP: 0.1533	Reactive groups: 0

Topological Properties
Globularity: 0.0427209	Sterimol/B1: 2.43101	Sterimol/B2: 2.57025	Sterimol/B3: 4.16593
Sterimol/B4: 8.66502	Sterimol/L: 16.8748

Surface and Volume Properties
Accessible surface: 556.146	Positive charged surface: 294.207	Negative charged surface: 261.939	Volume: 290.125
Hydrophobic surface: 328.143	Hydrophilic surface: 228.003

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs03444775
PUBCHEM-ZINC05922877