NCID-ZINC01719072

MMsINC code: MMs02344276

• Type: Neutral
• Formula: C₁₉H₂₆N₂O₅
• SMILES: O(Cc1ccccc1)C(=O)NC1(CCCC1)C(=O)NC(C(C)C)C(O)=O
• InChI: InChI=1/C19H26N2O5/c1-13(2)15(16(22)23)20-17(24)19(10-6-7-11-19)21-18(25)26-12-14-8-4-3-5-9-14/h3-5,8-9,13,15H,6-7,10-12H2,1-2H3,(H,20,24)(H,21,25)(H,22,23)/t15-/m1/s1

Potential Energy
Epot(MMFF94)=78.1826 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 362.426 g/mol
• logS: -3.46291
• SlogP: 2.7174
• Reactive groups: 0

Topological Properties

• Globularity: 0.150017
• Sterimol/B1: 2.26827
• Sterimol/B2: 4.36102
• Sterimol/B3: 6.37923
• Sterimol/B4: 7.90947
• Sterimol/L: 14.6619

Surface and Volume Properties

• Accessible surface: 625.094
• Positive charged surface: 408.397
• Negative charged surface: 216.697
• Volume: 348.5
• Hydrophobic surface: 456.153
• Hydrophilic surface: 168.941

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