MMsINC Database Search


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MMsINC code: MMs00371422

Type: Neutral
Formula: C₁₂H₁₆N₂O₆

SMILES:

O1C(C)C(O)C(O)C(O)C1Nc1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C12H16N2O6/c1-6-9(15)10(16)11(17)12(20-6)13-7-3-2-4-8(5-7)14(18)19/h2-6,9-13,15-17H,1H3/t6-,9-,10-,11-,12+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.641 kcal/mol

Physical Properties
Molecular Weight: 284.268 g/mol	logS: -1.86337	SlogP: -0.1658	Reactive groups: 0

Topological Properties
Globularity: 0.200963	Sterimol/B1: 2.18256	Sterimol/B2: 3.53973	Sterimol/B3: 5.3244
Sterimol/B4: 7.03378	Sterimol/L: 13.4154

Surface and Volume Properties
Accessible surface: 473.338	Positive charged surface: 265.521	Negative charged surface: 207.817	Volume: 243.25
Hydrophobic surface: 247.739	Hydrophilic surface: 225.599

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 5

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: no related molecules available.