MMsINC Database Search


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MMsINC code: MMs03916373

Type: Neutral
Formula: C₁₀H₁₀N₂O₆

SMILES:

OC(=O)C(C(N)C(O)=O)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C10H10N2O6/c11-8(10(15)16)7(9(13)14)5-1-3-6(4-2-5)12(17)18/h1-4,7-8H,11H2,(H,13,14)(H,15,16)/t7-,8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.2975 kcal/mol

Physical Properties
Molecular Weight: 254.198 g/mol	logS: -1.76774	SlogP: 0.1749	Reactive groups: 0

Topological Properties
Globularity: 0.132506	Sterimol/B1: 2.25314	Sterimol/B2: 3.16898	Sterimol/B3: 4.23207
Sterimol/B4: 4.73081	Sterimol/L: 13.4106

Surface and Volume Properties
Accessible surface: 420.002	Positive charged surface: 207.169	Negative charged surface: 212.834	Volume: 206.625
Hydrophobic surface: 136.225	Hydrophilic surface: 283.777

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs03916374
SIAL-ZINC04517600