MMsINC Database Search


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MMsINC code: MMs00062291

Type: Neutral
Formula: C₁₀H₁₀N₂O₆

SMILES:

Oc1ccc([N+](=O)[O-])cc1NC(=O)CCC(O)=O

InChI:

InChI=1/C10H10N2O6/c13-8-2-1-6(12(17)18)5-7(8)11-9(14)3-4-10(15)16/h1-2,5,13H,3-4H2,(H,11,14)(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.4367 kcal/mol

Physical Properties
Molecular Weight: 254.198 g/mol	logS: -1.77493	SlogP: 1.1037	Reactive groups: 0

Topological Properties
Globularity: 0.0240158	Sterimol/B1: 2.62205	Sterimol/B2: 3.02797	Sterimol/B3: 4.73461
Sterimol/B4: 5.10649	Sterimol/L: 14.4732

Surface and Volume Properties
Accessible surface: 452.947	Positive charged surface: 241.024	Negative charged surface: 211.922	Volume: 206.5
Hydrophobic surface: 187.169	Hydrophilic surface: 265.778

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs00062292
ASINEX-ZINC00038849