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MMsINC code: MMs02257131

Type: Ionized
Formula: C₁₈H₁₂O₆-2

SMILES:

O=C(CCC(=O)c1ccccc1C(=O)[O-])c1ccccc1C(=O)[O-]

InChI:

InChI=1/C18H14O6/c19-15(11-5-1-3-7-13(11)17(21)22)9-10-16(20)12-6-2-4-8-14(12)18(23)24/h1-8H,9-10H2,(H,21,22)(H,23,24)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.2595 kcal/mol

Physical Properties
Molecular Weight: 324.288 g/mol	logS: -4.01258	SlogP: 0.2594	Reactive groups: 0

Topological Properties
Globularity: 0.0303381	Sterimol/B1: 3.425	Sterimol/B2: 3.61674	Sterimol/B3: 3.63574
Sterimol/B4: 6.49659	Sterimol/L: 16.6466

Surface and Volume Properties
Accessible surface: 534.56	Positive charged surface: 225.644	Negative charged surface: 308.916	Volume: 290.375
Hydrophobic surface: 341.371	Hydrophilic surface: 193.189

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs02257130
NCID-ZINC01604722