MMsINC Database Search


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MMsINC code: MMs00089101

Type: Neutral
Formula: C₁₃H₁₄N₂O₆

SMILES:

O1CC(O)C(O)C(O)C1n1c2cc([N+](=O)[O-])ccc2cc1

InChI:

InChI=1/C13H14N2O6/c16-10-6-21-13(12(18)11(10)17)14-4-3-7-1-2-8(15(19)20)5-9(7)14/h1-5,10-13,16-18H,6H2/t10-,11-,12-,13+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.321 kcal/mol

Physical Properties
Molecular Weight: 294.263 g/mol	logS: -1.92361	SlogP: 0.2565	Reactive groups: 0

Topological Properties
Globularity: 0.0987392	Sterimol/B1: 3.54519	Sterimol/B2: 3.9032	Sterimol/B3: 3.9616
Sterimol/B4: 6.44763	Sterimol/L: 13.1568

Surface and Volume Properties
Accessible surface: 482.346	Positive charged surface: 278.324	Negative charged surface: 197.638	Volume: 247.375
Hydrophobic surface: 267.063	Hydrophilic surface: 215.283

Pharmacophoric Properties
Hydrogen bond donors: 3	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.