MMsINC Database Search


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MMsINC code: MMs03372954

Type: Neutral
Formula: C₁₆H₂₂N₂O₇

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.4287 kcal/mol

Physical Properties
Molecular Weight: 354.359 g/mol	logS: -7.15533	SlogP: 4.40707	Reactive groups: 0

Topological Properties
Globularity: 0.0677424	Sterimol/B1: 3.47594	Sterimol/B2: 4.23168	Sterimol/B3: 4.94396
Sterimol/B4: 8.44331	Sterimol/L: 16.4641

Surface and Volume Properties
Accessible surface: 618.932	Positive charged surface: 360.717	Negative charged surface: 258.215	Volume: 321.75
Hydrophobic surface: 392.16	Hydrophilic surface: 226.772

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.