MMsINC Database Search


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MMsINC code: MMs01653660

Type: Neutral
Formula: C₁₅H₂₀N₂O₅

SMILES:

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

InChI:

InChI=1/C15H20N2O5/c1-11(2)16-15(20)17-13(18)10-22-14(19)8-9-21-12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3,(H2,16,17,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.5197 kcal/mol

Physical Properties
Molecular Weight: 308.334 g/mol	logS: -2.78087	SlogP: 1.2329	Reactive groups: 1

Topological Properties
Globularity: 0.0124131	Sterimol/B1: 2.21434	Sterimol/B2: 3.00185	Sterimol/B3: 4.2725
Sterimol/B4: 4.80606	Sterimol/L: 21.749

Surface and Volume Properties
Accessible surface: 613.52	Positive charged surface: 399.197	Negative charged surface: 214.324	Volume: 293.375
Hydrophobic surface: 424.526	Hydrophilic surface: 188.994

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.