MMsINC Database Search


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MMsINC code: MMs00932933

Type: Neutral
Formula: C₁₆H₂₁N₃O₆

SMILES:

O(Cc1ccccc1)C(=O)NCC(=O)NC(C(=O)NCC(OC)=O)C

InChI:

InChI=1/C16H21N3O6/c1-11(15(22)17-9-14(21)24-2)19-13(20)8-18-16(23)25-10-12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3,(H,17,22)(H,18,23)(H,19,20)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.978 kcal/mol

Physical Properties
Molecular Weight: 351.359 g/mol	logS: -2.68835	SlogP: -0.0269	Reactive groups: 1

Topological Properties
Globularity: 0.0326217	Sterimol/B1: 1.97662	Sterimol/B2: 3.4876	Sterimol/B3: 4.34422
Sterimol/B4: 5.81055	Sterimol/L: 23.4805

Surface and Volume Properties
Accessible surface: 668.609	Positive charged surface: 449.426	Negative charged surface: 219.183	Volume: 324.625
Hydrophobic surface: 441.056	Hydrophilic surface: 227.553

Pharmacophoric Properties
Hydrogen bond donors: 3	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.