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MMsINC code: MMs02813397

Type: Ionized
Formula: C₁₃H₉O₄-

SMILES:

O=C/1Cc2c(cccc2)\C\1=C/CC(=O)C(=O)[O-]

InChI:

InChI=1/C13H10O4/c14-11(13(16)17)6-5-10-9-4-2-1-3-8(9)7-12(10)15/h1-5H,6-7H2,(H,16,17)/p-1/b10-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.6011 kcal/mol

Physical Properties
Molecular Weight: 229.211 g/mol	logS: -2.85863	SlogP: -0.09573	Reactive groups: 1

Topological Properties
Globularity: 0.0155418	Sterimol/B1: 2.38716	Sterimol/B2: 2.52441	Sterimol/B3: 3.10071
Sterimol/B4: 6.93107	Sterimol/L: 13.664

Surface and Volume Properties
Accessible surface: 429.352	Positive charged surface: 205.726	Negative charged surface: 223.626	Volume: 208
Hydrophobic surface: 237.468	Hydrophilic surface: 191.884

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

MMs02813396
PUBCHEM-ZINC01530892