MMsINC Database Search


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MMsINC code: MMs02178190

Type: Neutral
Formula: C₁₄H₁₆N₂O₈

SMILES:

O(C(=O)CCc1cc(CCC(OC)=O)c([N+](=O)[O-])cc1[N+](=O)[O-])C

InChI:

InChI=1/C14H16N2O8/c1-23-13(17)5-3-9-7-10(4-6-14(18)24-2)12(16(21)22)8-11(9)15(19)20/h7-8H,3-6H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.8694 kcal/mol

Physical Properties
Molecular Weight: 340.288 g/mol	logS: -3.61558	SlogP: 1.71414	Reactive groups: 1

Topological Properties
Globularity: 0.0378258	Sterimol/B1: 2.49202	Sterimol/B2: 2.68674	Sterimol/B3: 3.52291
Sterimol/B4: 7.59474	Sterimol/L: 17.9681

Surface and Volume Properties
Accessible surface: 563.999	Positive charged surface: 332.899	Negative charged surface: 231.101	Volume: 288.875
Hydrophobic surface: 357.625	Hydrophilic surface: 206.374

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.