MMsINC Database Search


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MMsINC code: MMs01436016

Type: Neutral
Formula: C₁₇H₂₄N₂O₅

SMILES:

O(CC)c1ccccc1C(=O)NCC(OCC(=O)NC(CC)C)=O

InChI:

InChI=1/C17H24N2O5/c1-4-12(3)19-15(20)11-24-16(21)10-18-17(22)13-8-6-7-9-14(13)23-5-2/h6-9,12H,4-5,10-11H2,1-3H3,(H,18,22)(H,19,20)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.7087 kcal/mol

Physical Properties
Molecular Weight: 336.388 g/mol	logS: -3.34553	SlogP: 1.273	Reactive groups: 1

Topological Properties
Globularity: 0.0246354	Sterimol/B1: 2.11588	Sterimol/B2: 5.00126	Sterimol/B3: 5.50755
Sterimol/B4: 5.54033	Sterimol/L: 19.8479

Surface and Volume Properties
Accessible surface: 658.394	Positive charged surface: 448.652	Negative charged surface: 209.742	Volume: 327.625
Hydrophobic surface: 464.946	Hydrophilic surface: 193.448

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.