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MMsINC code: MMs03213723

Type: Ionized
Formula: C₁₆H₂₂O₇-2

SMILES:

OC1CC(=O)C(CCC(=O)[O-])C1CCC(=O)CCCCC(=O)[O-]

InChI:

InChI=1/C16H24O7/c17-10(3-1-2-4-15(20)21)5-6-11-12(7-8-16(22)23)14(19)9-13(11)18/h11-13,18H,1-9H2,(H,20,21)(H,22,23)/p-2/t11-,12-,13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.5699 kcal/mol

Physical Properties
Molecular Weight: 326.345 g/mol	logS: -0.76161	SlogP: -1.2578	Reactive groups: 1

Topological Properties
Globularity: 0.0387328	Sterimol/B1: 2.36965	Sterimol/B2: 3.1133	Sterimol/B3: 3.57055
Sterimol/B4: 8.63779	Sterimol/L: 18.176

Surface and Volume Properties
Accessible surface: 593.745	Positive charged surface: 354.001	Negative charged surface: 239.744	Volume: 303.375
Hydrophobic surface: 293.219	Hydrophilic surface: 300.526

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 4	Basic groups: 0
Chiral centers: 3

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:

MMs03213722
PUBCHEM-ZINC05157264