MMsINC Database Search


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MMsINC code: MMs00687203

Type: Neutral
Formula: C₁₂H₁₆N₂O₆

SMILES:

O1C(CO)C(O)C(O)C1Nc1cc([N+](=O)[O-])c(cc1)C

InChI:

InChI=1/C12H16N2O6/c1-6-2-3-7(4-8(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+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.214 kcal/mol

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

Topological Properties
Globularity: 0.125861	Sterimol/B1: 3.10221	Sterimol/B2: 4.40547	Sterimol/B3: 4.79186
Sterimol/B4: 5.58819	Sterimol/L: 13.8372

Surface and Volume Properties
Accessible surface: 497.759	Positive charged surface: 296.647	Negative charged surface: 201.112	Volume: 246.25
Hydrophobic surface: 258.655	Hydrophilic surface: 239.104

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.