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MMsINC code: MMs01870559

Type: Neutral
Formula: C₁₈H₂₄N₂O₅

SMILES:

O(C)c1ccc(cc1)\C=C(/NC(=O)C)\C(=O)NCCCCCC(O)=O

InChI:

InChI=1/C18H24N2O5/c1-13(21)20-16(12-14-7-9-15(25-2)10-8-14)18(24)19-11-5-3-4-6-17(22)23/h7-10,12H,3-6,11H2,1-2H3,(H,19,24)(H,20,21)(H,22,23)/b16-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.3176 kcal/mol

Physical Properties
Molecular Weight: 348.399 g/mol	logS: -2.81576	SlogP: 1.9334	Reactive groups: 0

Topological Properties
Globularity: 0.0934426	Sterimol/B1: 2.327	Sterimol/B2: 3.14785	Sterimol/B3: 4.54063
Sterimol/B4: 12.4703	Sterimol/L: 16.1563

Surface and Volume Properties
Accessible surface: 648.32	Positive charged surface: 452.578	Negative charged surface: 195.742	Volume: 334.25
Hydrophobic surface: 465.596	Hydrophilic surface: 182.724

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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

MMs01870560
IBS-ZINC03136289