MMsINC Database Search


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MMsINC code: MMs00011813

Type: Ionized
Formula: C₁₀H₆O₄-2

SMILES:

O=C([O-])c1ccccc1\C=C\C(=O)[O-]

InChI:

InChI=1/C10H8O4/c11-9(12)6-5-7-3-1-2-4-8(7)10(13)14/h1-6H,(H,11,12)(H,13,14)/p-2/b6-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.8922 kcal/mol

Physical Properties
Molecular Weight: 190.154 g/mol	logS: -2.3504	SlogP: -1.1868	Reactive groups: 0

Topological Properties
Globularity: 0.0549484	Sterimol/B1: 2.50132	Sterimol/B2: 2.52724	Sterimol/B3: 3.07755
Sterimol/B4: 6.59706	Sterimol/L: 11.6554

Surface and Volume Properties
Accessible surface: 374.243	Positive charged surface: 144.927	Negative charged surface: 229.317	Volume: 168
Hydrophobic surface: 182.794	Hydrophilic surface: 191.449

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:

MMs00011812
ACROSORGANICS-ZINC01747129