MMsINC Database Search


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MMsINC code: MMs01457901

Type: Neutral
Formula: C₁₇H₂₂N₂O₆

SMILES:

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

InChI:

InChI=1/C17H22N2O6/c1-4-24-17(23)18-13(20)10-25-16(22)14(11(2)3)19-15(21)12-8-6-5-7-9-12/h5-9,11,14H,4,10H2,1-3H3,(H,19,21)(H,18,20,23)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.5441 kcal/mol

Physical Properties
Molecular Weight: 350.371 g/mol	logS: -3.63384	SlogP: 1.2569	Reactive groups: 0

Topological Properties
Globularity: 0.0210051	Sterimol/B1: 3.08262	Sterimol/B2: 3.28223	Sterimol/B3: 3.61734
Sterimol/B4: 6.0611	Sterimol/L: 21.5478

Surface and Volume Properties
Accessible surface: 636.945	Positive charged surface: 409.553	Negative charged surface: 227.392	Volume: 326.5
Hydrophobic surface: 429.42	Hydrophilic surface: 207.525

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.