MMsINC Database Search


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MMsINC code: MMs01786527

Type: Ionized
Formula: C₁₂H₁₂N₂O₈-2

SMILES:

O1C(CO)C(O)C([O-])C1Nc1cc(cc([N+](=O)[O-])c1)C(=O)[O-]

InChI:

InChI=1/C12H13N2O8/c15-4-8-9(16)10(17)11(22-8)13-6-1-5(12(18)19)2-7(3-6)14(20)21/h1-3,8-11,13,15-16H,4H2,(H,18,19)/q-1/p-1/t8-,9+,10+,11+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.8651 kcal/mol

Physical Properties
Molecular Weight: 312.234 g/mol	logS: -1.83753	SlogP: -1.7526	Reactive groups: 0

Topological Properties
Globularity: 0.0859116	Sterimol/B1: 3.23479	Sterimol/B2: 3.25624	Sterimol/B3: 3.81886
Sterimol/B4: 6.50625	Sterimol/L: 13.7146

Surface and Volume Properties
Accessible surface: 487.447	Positive charged surface: 225.173	Negative charged surface: 262.274	Volume: 247.375
Hydrophobic surface: 201.008	Hydrophilic surface: 286.439

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 3	Basic groups: 0
Chiral centers: 4

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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Parent related molecule:

MMs01786526
IBS-ZINC02106755