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MMsINC code: MMs00310654

Type: Neutral
Formula: C₁₈H₂₆N₂O₆

SMILES:

O(C)c1ccc(cc1[N+](=O)[O-])CC(NC(=O)CCCCC)C(OCC)=O

InChI:

InChI=1/C18H26N2O6/c1-4-6-7-8-17(21)19-14(18(22)26-5-2)11-13-9-10-16(25-3)15(12-13)20(23)24/h9-10,12,14H,4-8,11H2,1-3H3,(H,19,21)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.3643 kcal/mol

Physical Properties
Molecular Weight: 366.414 g/mol	logS: -4.92326	SlogP: 2.77407	Reactive groups: 0

Topological Properties
Globularity: 0.0911261	Sterimol/B1: 3.94359	Sterimol/B2: 4.38013	Sterimol/B3: 7.33244
Sterimol/B4: 8.71519	Sterimol/L: 16.1091

Surface and Volume Properties
Accessible surface: 680.795	Positive charged surface: 462.996	Negative charged surface: 217.8	Volume: 354.125
Hydrophobic surface: 496.608	Hydrophilic surface: 184.187

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.