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MMsINC code: MMs00775815

Type: Neutral
Formula: C₁₀H₁₀N₂O₆

SMILES:

Oc1ccc(cc1[N+](=O)[O-])CC(NC=O)C(O)=O

InChI:

InChI=1/C10H10N2O6/c13-5-11-7(10(15)16)3-6-1-2-9(14)8(4-6)12(17)18/h1-2,4-5,7,14H,3H2,(H,11,13)(H,15,16)/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.8924 kcal/mol

Physical Properties
Molecular Weight: 254.198 g/mol	logS: -1.91288	SlogP: 0.04207	Reactive groups: 0

Topological Properties
Globularity: 0.126231	Sterimol/B1: 2.33729	Sterimol/B2: 3.61929	Sterimol/B3: 3.81859
Sterimol/B4: 6.24605	Sterimol/L: 12.4551

Surface and Volume Properties
Accessible surface: 434.412	Positive charged surface: 227.031	Negative charged surface: 207.381	Volume: 205
Hydrophobic surface: 159.929	Hydrophilic surface: 274.483

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00775816
CHEMBRIDGE-ZINC04673292