MMsINC Database Search


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MMsINC code: MMs00310655

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.8384 kcal/mol

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

Topological Properties
Globularity: 0.101772	Sterimol/B1: 3.48455	Sterimol/B2: 5.08293	Sterimol/B3: 7.91772
Sterimol/B4: 8.01085	Sterimol/L: 15.8467

Surface and Volume Properties
Accessible surface: 680.28	Positive charged surface: 459.36	Negative charged surface: 220.919	Volume: 351.375
Hydrophobic surface: 495.86	Hydrophilic surface: 184.42

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.