MMsINC Database Search


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MMsINC code: MMs00304113

Type: Neutral
Formula: C₁₈H₂₄N₂O₅

SMILES:

O1C(=O)C(CC1CCCCCC)CC(=O)Nc1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C18H24N2O5/c1-2-3-4-5-6-16-11-13(18(22)25-16)12-17(21)19-14-7-9-15(10-8-14)20(23)24/h7-10,13,16H,2-6,11-12H2,1H3,(H,19,21)/t13-,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.4694 kcal/mol

Physical Properties
Molecular Weight: 348.399 g/mol	logS: -5.36424	SlogP: 3.8255	Reactive groups: 0

Topological Properties
Globularity: 0.0362676	Sterimol/B1: 2.43472	Sterimol/B2: 3.33231	Sterimol/B3: 4.04675
Sterimol/B4: 6.03568	Sterimol/L: 22.5469

Surface and Volume Properties
Accessible surface: 643.161	Positive charged surface: 408.489	Negative charged surface: 234.672	Volume: 333.125
Hydrophobic surface: 456.817	Hydrophilic surface: 186.344

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.