MMsINC Database Search


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MMsINC code: MMs00292935

Type: Neutral
Formula: C₁₃H₁₈N₂O₇

SMILES:

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

InChI:

InChI=1/C13H18N2O7/c1-6-2-3-7(4-8(6)15(20)21)14-13-11(19)10(18)12(22-13)9(17)5-16/h2-4,9-14,16-19H,5H2,1H3/t9-,10+,11-,12+,13+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.22 kcal/mol

Physical Properties
Molecular Weight: 314.294 g/mol	logS: -1.49409	SlogP: -0.88498	Reactive groups: 0

Topological Properties
Globularity: 0.0987636	Sterimol/B1: 2.80046	Sterimol/B2: 3.7263	Sterimol/B3: 4.95416
Sterimol/B4: 5.97491	Sterimol/L: 14.5323

Surface and Volume Properties
Accessible surface: 528.217	Positive charged surface: 335.813	Negative charged surface: 192.403	Volume: 268
Hydrophobic surface: 286.761	Hydrophilic surface: 241.456

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	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.