MMsINC Database Search


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MMsINC code: MMs00066574

Type: Neutral
Formula: C₁₂H₁₆N₂O₆

SMILES:

O1CC(O)C(O)C(O)C1Nc1cc([N+](=O)[O-])ccc1C

InChI:

InChI=1/C12H16N2O6/c1-6-2-3-7(14(18)19)4-8(6)13-12-11(17)10(16)9(15)5-20-12/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)=96.6946 kcal/mol

Physical Properties
Molecular Weight: 284.268 g/mol	logS: -1.69663	SlogP: -0.24588	Reactive groups: 0

Topological Properties
Globularity: 0.0715075	Sterimol/B1: 1.9828	Sterimol/B2: 3.20533	Sterimol/B3: 3.5575
Sterimol/B4: 8.19104	Sterimol/L: 13.1443

Surface and Volume Properties
Accessible surface: 481.404	Positive charged surface: 285.382	Negative charged surface: 196.023	Volume: 243.875
Hydrophobic surface: 265.825	Hydrophilic surface: 215.579

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.