MMsINC Database Search


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MMsINC code: MMs00545847

Type: Neutral
Formula: C₁₂H₁₆N₂O₆

SMILES:

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

InChI:

InChI=1/C12H16N2O6/c1-6-2-3-8(14(18)19)7(4-6)13-12-11(17)10(16)9(5-15)20-12/h2-4,9-13,15-17H,5H2,1H3/t9-,10+,11-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.15 kcal/mol

Physical Properties
Molecular Weight: 284.268 g/mol	logS: -2.01008	SlogP: -0.24588	Reactive groups: 0

Topological Properties
Globularity: 0.133232	Sterimol/B1: 2.1499	Sterimol/B2: 3.64341	Sterimol/B3: 4.3655
Sterimol/B4: 7.88712	Sterimol/L: 12.9355

Surface and Volume Properties
Accessible surface: 494.693	Positive charged surface: 299.285	Negative charged surface: 195.408	Volume: 248
Hydrophobic surface: 269.099	Hydrophilic surface: 225.594

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	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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Ions/Tautomers related molecules: no related molecules available.