NCID-ZINC01629949

MMsINC code: MMs02275295

• Type: Neutral
• Formula: C₁₉H₂₆N₂O₆
• SMILES: Oc1ccc(cc1)CC(NC(OC(C)(C)C)=O)C(=O)N1CCCC1C(O)=O
• InChI: InChI=1/C19H26N2O6/c1-19(2,3)27-18(26)20-14(11-12-6-8-13(22)9-7-12)16(23)21-10-4-5-15(21)17(24)25/h6-9,14-15,22H,4-5,10-11H2,1-3H3,(H,20,26)(H,24,25)/t14-,15-/m1/s1

Potential Energy
Epot(MMFF94)=86.4 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 378.425 g/mol
• logS: -2.90378
• SlogP: 1.90357
• Reactive groups: 0

Topological Properties

• Globularity: 0.143476
• Sterimol/B1: 2.66961
• Sterimol/B2: 4.15873
• Sterimol/B3: 5.4699
• Sterimol/B4: 9.24002
• Sterimol/L: 14.3194

Surface and Volume Properties

• Accessible surface: 649.667
• Positive charged surface: 419.288
• Negative charged surface: 230.38
• Volume: 354.625
• Hydrophobic surface: 416.038
• Hydrophilic surface: 233.629

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1