MMsINC Database Search


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MMsINC code: MMs00775814

Type: Ionized
Formula: C₁₀H₉N₂O₆-

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)/p-1/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.8237 kcal/mol

Physical Properties
Molecular Weight: 253.19 g/mol	logS: -2.17333	SlogP: -1.29263	Reactive groups: 0

Topological Properties
Globularity: 0.17779	Sterimol/B1: 2.097	Sterimol/B2: 2.78256	Sterimol/B3: 5.17481
Sterimol/B4: 5.87581	Sterimol/L: 12.4794

Surface and Volume Properties
Accessible surface: 414.786	Positive charged surface: 196.547	Negative charged surface: 218.239	Volume: 205.75
Hydrophobic surface: 158.987	Hydrophilic surface: 255.799

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs00775813
CHEMBRIDGE-ZINC04673291