MMsINC Database Search


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MMsINC code: MMs00255857

Type: Neutral
Formula: C₁₇H₂₄N₂O₅

SMILES:

O(C(=O)C(NC(=O)c1ccc(NC)cc1)CCC(OCC)=O)CC

InChI:

InChI=1/C17H24N2O5/c1-4-23-15(20)11-10-14(17(22)24-5-2)19-16(21)12-6-8-13(18-3)9-7-12/h6-9,14,18H,4-5,10-11H2,1-3H3,(H,19,21)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.6927 kcal/mol

Physical Properties
Molecular Weight: 336.388 g/mol	logS: -2.88192	SlogP: 1.7331	Reactive groups: 1

Topological Properties
Globularity: 0.0693343	Sterimol/B1: 2.14971	Sterimol/B2: 3.5271	Sterimol/B3: 3.99116
Sterimol/B4: 13.1417	Sterimol/L: 15.8094

Surface and Volume Properties
Accessible surface: 657.386	Positive charged surface: 467.972	Negative charged surface: 189.414	Volume: 327.75
Hydrophobic surface: 484.701	Hydrophilic surface: 172.685

Pharmacophoric Properties
Hydrogen bond donors: 2	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.