PUBCHEM-ZINC05978843

MMsINC code: MMs03474170

• Type: Neutral
• Formula: C₂₃H₂₆N₂O₅
• SMILES: O(CCC)c1cc(ccc1)C1N(CCCOC)C(=O)C(O)=C1C(=O)c1ccncc1
• InChI: InChI=1/C23H26N2O5/c1-3-13-30-18-7-4-6-17(15-18)20-19(21(26)16-8-10-24-11-9-16)22(27)23(28)25(20)12-5-14-29-2/h4,6-11,15,20,27H,3,5,12-14H2,1-2H3/t20-/m1/s1

Potential Energy
Epot(MMFF94)=85.3122 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 410.47 g/mol
• logS: -3.52823
• SlogP: 3.5807
• Reactive groups: 1

Topological Properties

• Globularity: 0.15551
• Sterimol/B1: 2.35487
• Sterimol/B2: 4.5355
• Sterimol/B3: 4.60446
• Sterimol/B4: 12.2543
• Sterimol/L: 14.6043

Surface and Volume Properties

• Accessible surface: 710.983
• Positive charged surface: 521.379
• Negative charged surface: 189.603
• Volume: 397.625
• Hydrophobic surface: 550.822
• Hydrophilic surface: 160.161

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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