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MMsINC code: MMs02253459

Type: Ionized
Formula: C₁₅H₁₆O₅-2

SMILES:

O=C(C(CCC(=O)[O-])(CCC(=O)[O-])c1ccccc1)C

InChI:

InChI=1/C15H18O5/c1-11(16)15(9-7-13(17)18,10-8-14(19)20)12-5-3-2-4-6-12/h2-6H,7-10H2,1H3,(H,17,18)(H,19,20)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.2614 kcal/mol

Physical Properties
Molecular Weight: 276.288 g/mol	logS: -2.1877	SlogP: -0.4264	Reactive groups: 0

Topological Properties
Globularity: 0.354191	Sterimol/B1: 2.80879	Sterimol/B2: 4.8495	Sterimol/B3: 5.57891
Sterimol/B4: 6.08358	Sterimol/L: 11.3456

Surface and Volume Properties
Accessible surface: 479.509	Positive charged surface: 230.393	Negative charged surface: 249.116	Volume: 261.875
Hydrophobic surface: 273.127	Hydrophilic surface: 206.382

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

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:

MMs02253458
NCID-ZINC01600279