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MMsINC code: MMs03805107

Type: Ionized
Formula: C₁₂H₁₂O₄-2

SMILES:

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

InChI:

InChI=1/C12H14O4/c13-11(14)7-6-10(8-12(15)16)9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,13,14)(H,15,16)/p-2/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.7545 kcal/mol

Physical Properties
Molecular Weight: 220.224 g/mol	logS: -1.77266	SlogP: -0.5597	Reactive groups: 0

Topological Properties
Globularity: 0.177121	Sterimol/B1: 3.24389	Sterimol/B2: 3.3451	Sterimol/B3: 3.44753
Sterimol/B4: 6.30398	Sterimol/L: 13.0192

Surface and Volume Properties
Accessible surface: 427.324	Positive charged surface: 205.354	Negative charged surface: 221.97	Volume: 209.125
Hydrophobic surface: 243.069	Hydrophilic surface: 184.255

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

MMs03805106
PUBCHEM-ZINC06575565