MMsINC Database Search


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MMsINC code: MMs02114162

Type: Neutral
Formula: C₁₂H₁₂N₂O₈

SMILES:

O(C(=O)C(C(OC)=O)(C)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C

InChI:

InChI=1/C12H12N2O8/c1-12(10(15)21-2,11(16)22-3)8-5-4-7(13(17)18)6-9(8)14(19)20/h4-6H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.303 kcal/mol

Physical Properties
Molecular Weight: 312.234 g/mol	logS: -3.89304	SlogP: 1.1067	Reactive groups: 0

Topological Properties
Globularity: 0.180946	Sterimol/B1: 2.25401	Sterimol/B2: 4.60486	Sterimol/B3: 5.79616
Sterimol/B4: 6.15992	Sterimol/L: 13.2777

Surface and Volume Properties
Accessible surface: 480.182	Positive charged surface: 253.691	Negative charged surface: 226.491	Volume: 247.125
Hydrophobic surface: 288.748	Hydrophilic surface: 191.434

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.