MMsINC Database Search


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MMsINC code: MMs03383900

Type: Neutral
Formula: C₁₆H₂₂N₂O₆

SMILES:

O(C(=O)CCCCC)c1c(cc([N+](=O)[O-])cc1[N+](=O)[O-])C(CC)C

InChI:

InChI=1/C16H22N2O6/c1-4-6-7-8-15(19)24-16-13(11(3)5-2)9-12(17(20)21)10-14(16)18(22)23/h9-11H,4-8H2,1-3H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.7744 kcal/mol

Physical Properties
Molecular Weight: 338.36 g/mol	logS: -6.77242	SlogP: 4.5022	Reactive groups: 0

Topological Properties
Globularity: 0.0884153	Sterimol/B1: 3.68266	Sterimol/B2: 4.3209	Sterimol/B3: 4.88802
Sterimol/B4: 6.32346	Sterimol/L: 17.0033

Surface and Volume Properties
Accessible surface: 571.08	Positive charged surface: 317.468	Negative charged surface: 253.612	Volume: 313.125
Hydrophobic surface: 350.643	Hydrophilic surface: 220.437

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.