MMsINC Database Search


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MMsINC code: MMs01531640

Type: Neutral
Formula: C₁₅H₁₉N₃O₆

SMILES:

O(CC(=O)NCC(OCC(=O)NC(=O)NCC)=O)c1ccccc1

InChI:

InChI=1/C15H19N3O6/c1-2-16-15(22)18-13(20)10-24-14(21)8-17-12(19)9-23-11-6-4-3-5-7-11/h3-7H,2,8-10H2,1H3,(H,17,19)(H2,16,18,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.3946 kcal/mol

Physical Properties
Molecular Weight: 337.332 g/mol	logS: -2.74431	SlogP: -0.4295	Reactive groups: 1

Topological Properties
Globularity: 0.0042592	Sterimol/B1: 2.37485	Sterimol/B2: 2.37628	Sterimol/B3: 3.56089
Sterimol/B4: 4.42213	Sterimol/L: 24.2291

Surface and Volume Properties
Accessible surface: 646.643	Positive charged surface: 422.364	Negative charged surface: 224.279	Volume: 308.375
Hydrophobic surface: 408.029	Hydrophilic surface: 238.614

Pharmacophoric Properties
Hydrogen bond donors: 3	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: no related molecules available.