MMsINC Database Search


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MMsINC code: MMs02454661

Type: Neutral
Formula: C₁₂H₁₆N₂O₆

SMILES:

O1C(CO)C(O)C(O)C1Nc1ccc(cc1[N+](=O)[O-])C

InChI:

InChI=1/C12H16N2O6/c1-6-2-3-7(8(4-6)14(18)19)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)=119.05 kcal/mol

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

Topological Properties
Globularity: 0.149329	Sterimol/B1: 3.53947	Sterimol/B2: 4.25402	Sterimol/B3: 4.59213
Sterimol/B4: 5.23899	Sterimol/L: 13.7499

Surface and Volume Properties
Accessible surface: 490.301	Positive charged surface: 296.948	Negative charged surface: 193.353	Volume: 246.875
Hydrophobic surface: 269.644	Hydrophilic surface: 220.657

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

MMs02454662
NCID-ZINC05362832