MMsINC Database Search


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MMsINC code: MMs00421379

Type: Neutral
Formula: C₁₃H₁₈N₂O₇

SMILES:

O1C(C(O)CO)C(O)C(O)C1Nc1cc([N+](=O)[O-])ccc1C

InChI:

InChI=1/C13H18N2O7/c1-6-2-3-7(15(20)21)4-8(6)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)=128.5 kcal/mol

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

Topological Properties
Globularity: 0.232736	Sterimol/B1: 2.38629	Sterimol/B2: 2.7147	Sterimol/B3: 6.23446
Sterimol/B4: 6.54843	Sterimol/L: 13.0545

Surface and Volume Properties
Accessible surface: 529.729	Positive charged surface: 322.267	Negative charged surface: 207.462	Volume: 267.75
Hydrophobic surface: 279.117	Hydrophilic surface: 250.612

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.