PUBCHEM-ZINC05978447

MMsINC code: MMs03473812

• Type: Neutral
• Formula: C₂₃H₂₆N₂O₅
• SMILES: O(CCCC)c1cc(ccc1)C1N(CCOC)C(=O)C(=O)C1C(=O)c1ccncc1
• InChI: InChI=1/C23H26N2O5/c1-3-4-13-30-18-7-5-6-17(15-18)20-19(21(26)16-8-10-24-11-9-16)22(27)23(28)25(20)12-14-29-2/h5-11,15,19-20H,3-4,12-14H2,1-2H3/t19-,20+/m0/s1

Potential Energy
Epot(MMFF94)=83.2533 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 410.47 g/mol
• logS: -3.74002
• SlogP: 2.9539
• Reactive groups: 0

Topological Properties

• Globularity: 0.168124
• Sterimol/B1: 3.85903
• Sterimol/B2: 6.54143
• Sterimol/B3: 6.82034
• Sterimol/B4: 6.93111
• Sterimol/L: 16.6375

Surface and Volume Properties

• Accessible surface: 717.828
• Positive charged surface: 511.338
• Negative charged surface: 206.489
• Volume: 398.125
• Hydrophobic surface: 580.221
• Hydrophilic surface: 137.607

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 6
• 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