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MMsINC code: MMs02901925

Type: Ionized
Formula: C₁₆H₁₄O₄-2

SMILES:

O=C([O-])CCc1c2c(cccc2)c(cc1)CCC(=O)[O-]

InChI:

InChI=1/C16H16O4/c17-15(18)9-7-11-5-6-12(8-10-16(19)20)14-4-2-1-3-13(11)14/h1-6H,7-10H2,(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)=46.436 kcal/mol

Physical Properties
Molecular Weight: 270.284 g/mol	logS: -3.60924	SlogP: 0.20474	Reactive groups: 0

Topological Properties
Globularity: 0.0607421	Sterimol/B1: 2.42221	Sterimol/B2: 2.8971	Sterimol/B3: 3.23594
Sterimol/B4: 7.34415	Sterimol/L: 15.4881

Surface and Volume Properties
Accessible surface: 491.292	Positive charged surface: 235.785	Negative charged surface: 246.149	Volume: 256
Hydrophobic surface: 296.876	Hydrophilic surface: 194.416

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

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Parent related molecule:

MMs02901924
PUBCHEM-ZINC02565912