MMsINC Database Search


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MMsINC code: MMs00727822

Type: Neutral
Formula: C₁₆H₂₂N₂O₆

SMILES:

O(C(=O)c1ccccc1NC(=O)CC(NCCCOC)C(O)=O)C

InChI:

InChI=1/C16H22N2O6/c1-23-9-5-8-17-13(15(20)21)10-14(19)18-12-7-4-3-6-11(12)16(22)24-2/h3-4,6-7,13,17H,5,8-10H2,1-2H3,(H,18,19)(H,20,21)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.7638 kcal/mol

Physical Properties
Molecular Weight: 338.36 g/mol	logS: -1.95781	SlogP: 0.8811	Reactive groups: 0

Topological Properties
Globularity: 0.0212991	Sterimol/B1: 2.68822	Sterimol/B2: 3.08562	Sterimol/B3: 3.95281
Sterimol/B4: 8.74935	Sterimol/L: 18.9237

Surface and Volume Properties
Accessible surface: 628.575	Positive charged surface: 471.707	Negative charged surface: 156.867	Volume: 318.375
Hydrophobic surface: 466.503	Hydrophilic surface: 162.072

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	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.