PUBCHEM-ZINC04521551

MMsINC code: MMs03127830

• Type: Neutral
• Formula: C₁₉H₂₈N₂O₆
• SMILES: O(Cc1ccccc1)C(=O)NCCCC(NC(OC(C)(C)C)=O)CC(O)=O
• InChI: InChI=1/C19H28N2O6/c1-19(2,3)27-18(25)21-15(12-16(22)23)10-7-11-20-17(24)26-13-14-8-5-4-6-9-14/h4-6,8-9,15H,7,10-13H2,1-3H3,(H,20,24)(H,21,25)(H,22,23)/t15-/m0/s1

Potential Energy
Epot(MMFF94)=15.8738 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 380.441 g/mol
• logS: -3.12015
• SlogP: 3.3274
• Reactive groups: 0

Topological Properties

• Globularity: 0.0480613
• Sterimol/B1: 2.84604
• Sterimol/B2: 3.4813
• Sterimol/B3: 4.64557
• Sterimol/B4: 8.29879
• Sterimol/L: 19.2756

Surface and Volume Properties

• Accessible surface: 702.779
• Positive charged surface: 474.063
• Negative charged surface: 228.716
• Volume: 372
• Hydrophobic surface: 471.323
• Hydrophilic surface: 231.456

Pharmacophoric Properties

• Hydrogen bond donors: 4
• 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