BACHEM-ZINC02555141

MMsINC code: MMs00483668

• Type: Neutral
• Formula: C₂₃H₂₆N₂O₅
• SMILES: O(CC1c2c(-c3c1cccc3)cccc2)C(=O)NC(CCCCNC(=O)C)C(O)=O
• InChI: InChI=1/C23H26N2O5/c1-15(26)24-13-7-6-12-21(22(27)28)25-23(29)30-14-20-18-10-4-2-8-16(18)17-9-3-5-11-19(17)20/h2-5,8-11,20-21H,6-7,12-14H2,1H3,(H,24,26)(H,25,29)(H,27,28)/t21-/m0/s1

Potential Energy
Epot(MMFF94)=62.9122 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 410.47 g/mol
• logS: -4.87372
• SlogP: 3.2847
• Reactive groups: 0

Topological Properties

• Globularity: 0.0892662
• Sterimol/B1: 3.10711
• Sterimol/B2: 3.44686
• Sterimol/B3: 5.63961
• Sterimol/B4: 8.74281
• Sterimol/L: 20.4229

Surface and Volume Properties

• Accessible surface: 735.732
• Positive charged surface: 453.579
• Negative charged surface: 272.046
• Volume: 395.125
• Hydrophobic surface: 553.553
• Hydrophilic surface: 182.179

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