MMsINC Database Search


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MMsINC code: MMs02377605

Type: Ionized
Formula: C₉H₄O₅-2

SMILES:

O=C([O-])c1cc(ccc1C(=O)[O-])C=O

InChI:

InChI=1/C9H6O5/c10-4-5-1-2-6(8(11)12)7(3-5)9(13)14/h1-4H,(H,11,12)(H,13,14)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.7929 kcal/mol

Physical Properties
Molecular Weight: 192.126 g/mol	logS: -1.85069	SlogP: -1.7739	Reactive groups: 1

Topological Properties
Globularity: 0.0373596	Sterimol/B1: 2.81141	Sterimol/B2: 2.86499	Sterimol/B3: 2.86922
Sterimol/B4: 6.04111	Sterimol/L: 10.7325

Surface and Volume Properties
Accessible surface: 344.737	Positive charged surface: 125.2	Negative charged surface: 219.537	Volume: 155.375
Hydrophobic surface: 121.094	Hydrophilic surface: 223.643

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:

MMs02377604
NCID-ZINC02022137