MMsINC Database Search


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MMsINC code: MMs00432337

Type: Neutral
Formula: C₁₇H₂₁N₃O₆

SMILES:

Oc1ccc(cc1[N+](=O)[O-])C1NC(=O)NC(C)=C1C(OCCCCC)=O

InChI:

InChI=1/C17H21N3O6/c1-3-4-5-8-26-16(22)14-10(2)18-17(23)19-15(14)11-6-7-13(21)12(9-11)20(24)25/h6-7,9,15,21H,3-5,8H2,1-2H3,(H2,18,19,23)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.8628 kcal/mol

Physical Properties
Molecular Weight: 363.37 g/mol	logS: -4.50526	SlogP: 2.7572	Reactive groups: 0

Topological Properties
Globularity: 0.0835716	Sterimol/B1: 3.50848	Sterimol/B2: 3.64439	Sterimol/B3: 4.36133
Sterimol/B4: 7.44631	Sterimol/L: 16.3082

Surface and Volume Properties
Accessible surface: 576.926	Positive charged surface: 362.418	Negative charged surface: 214.508	Volume: 326.875
Hydrophobic surface: 341.378	Hydrophilic surface: 235.548

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.