MMsINC Database Search


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MMsINC code: MMs03029867

Type: Neutral
Formula: C₁₆H₂₂N₂O₇

SMILES:

O(C(OC)=O)c1c(cc([N+](=O)[O-])cc1[N+](=O)[O-])C(CCCC)CCC

InChI:

InChI=1/C16H22N2O7/c1-4-6-8-11(7-5-2)13-9-12(17(20)21)10-14(18(22)23)15(13)25-16(19)24-3/h9-11H,4-8H2,1-3H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.0985 kcal/mol

Physical Properties
Molecular Weight: 354.359 g/mol	logS: -7.15533	SlogP: 4.7221	Reactive groups: 0

Topological Properties
Globularity: 0.308266	Sterimol/B1: 3.37202	Sterimol/B2: 6.15624	Sterimol/B3: 6.43362
Sterimol/B4: 7.08111	Sterimol/L: 14.5794

Surface and Volume Properties
Accessible surface: 590.467	Positive charged surface: 339.994	Negative charged surface: 250.473	Volume: 318.625
Hydrophobic surface: 362.28	Hydrophilic surface: 228.187

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: 0

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Ions/Tautomers related molecules: no related molecules available.