MMsINC Database Search


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MMsINC code: MMs01460766

Type: Neutral
Formula: C₁₇H₂₄N₂O₅

SMILES:

O(CCCC(OCC(=O)NC(=O)NC(C)(C)C)=O)c1ccccc1

InChI:

InChI=1/C17H24N2O5/c1-17(2,3)19-16(22)18-14(20)12-24-15(21)10-7-11-23-13-8-5-4-6-9-13/h4-6,8-9H,7,10-12H2,1-3H3,(H2,18,19,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.4495 kcal/mol

Physical Properties
Molecular Weight: 336.388 g/mol	logS: -3.30985	SlogP: 2.0131	Reactive groups: 1

Topological Properties
Globularity: 0.0134844	Sterimol/B1: 2.37508	Sterimol/B2: 3.16841	Sterimol/B3: 4.81523
Sterimol/B4: 4.87415	Sterimol/L: 23.0521

Surface and Volume Properties
Accessible surface: 650.814	Positive charged surface: 428.703	Negative charged surface: 222.111	Volume: 331.375
Hydrophobic surface: 466.26	Hydrophilic surface: 184.554

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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: no related molecules available.