MMsINC Database Search


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MMsINC code: MMs00255441

Type: Neutral
Formula: C₁₀H₇NO₄

SMILES:

O=C1c2c(N(CC(O)=O)C1=O)cccc2

InChI:

InChI=1/C10H7NO4/c12-8(13)5-11-7-4-2-1-3-6(7)9(14)10(11)15/h1-4H,5H2,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.8377 kcal/mol

Physical Properties
Molecular Weight: 205.169 g/mol	logS: -1.93057	SlogP: 0.3005	Reactive groups: 0

Topological Properties
Globularity: 0.0819206	Sterimol/B1: 3.00514	Sterimol/B2: 3.1575	Sterimol/B3: 3.46065
Sterimol/B4: 5.89372	Sterimol/L: 11.278

Surface and Volume Properties
Accessible surface: 376.927	Positive charged surface: 191.162	Negative charged surface: 185.764	Volume: 175.625
Hydrophobic surface: 185.548	Hydrophilic surface: 191.379

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	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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Ions/Tautomers related molecules

MMs00255442
ASINEX-ZINC01605509