NCID-ZINC05706818

MMsINC code: MMs02487604

• Type: Neutral
• Formula: C₁₉H₂₆N₂O₅
• SMILES: O(Cc1ccccc1)C(=O)N1CCCC1C(=O)NC(C(CC)C)C(O)=O
• InChI: InChI=1/C19H26N2O5/c1-3-13(2)16(18(23)24)20-17(22)15-10-7-11-21(15)19(25)26-12-14-8-5-4-6-9-14/h4-6,8-9,13,15-16H,3,7,10-12H2,1-2H3,(H,20,22)(H,23,24)/t13-,15-,16-/m0/s1

Potential Energy
Epot(MMFF94)=66.5116 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 362.426 g/mol
• logS: -3.4686
• SlogP: 2.6695
• Reactive groups: 0

Topological Properties

• Globularity: 0.0667288
• Sterimol/B1: 2.25623
• Sterimol/B2: 2.8209
• Sterimol/B3: 5.33608
• Sterimol/B4: 8.41745
• Sterimol/L: 18.7609

Surface and Volume Properties

• Accessible surface: 653.836
• Positive charged surface: 440.315
• Negative charged surface: 213.521
• Volume: 352.125
• Hydrophobic surface: 488.38
• Hydrophilic surface: 165.456

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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