MMsINC Database Search


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MMsINC code: MMs02313529

Type: Neutral
Formula: C₁₈H₁₆N₂O₈

SMILES:

O(C(=O)CCCCC(Oc1ccc([N+](=O)[O-])cc1)=O)c1ccc([N+](=O)[O-])c
c1

InChI:

InChI=1/C18H16N2O8/c21-17(27-15-9-5-13(6-10-15)19(23)24)3-1-2-4-18(22)28-16-11-7-14(8-12-16)20(25)26/h5-12H,1-4H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.772 kcal/mol

Physical Properties
Molecular Weight: 388.332 g/mol	logS: -5.61938	SlogP: 3.5744	Reactive groups: 0

Topological Properties
Globularity: 0.021301	Sterimol/B1: 2.41705	Sterimol/B2: 2.84244	Sterimol/B3: 3.37445
Sterimol/B4: 4.80853	Sterimol/L: 23.7472

Surface and Volume Properties
Accessible surface: 657.983	Positive charged surface: 311.341	Negative charged surface: 346.642	Volume: 335.125
Hydrophobic surface: 430.243	Hydrophilic surface: 227.74

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.