NCID-ZINC04934598

MMsINC code: MMs02417254

• Type: Neutral
• Formula: C₂₈H₄₂N₄O₇
• SMILES: O(C(C)(C)C)C(=O)CN(C(=O)CN(C(=O)C1N(CCC1)C(=O)C(NC(OCc1ccccc1)=O)C(C)C)C)C
• InChI: InChI=1/C28H42N4O7/c1-19(2)24(29-27(37)38-18-20-12-9-8-10-13-20)26(36)32-15-11-14-21(32)25(35)31(7)16-22(33)30(6)17-23(34)39-28(3,4)5/h8-10,12-13,19,21,24H,11,14-18H2,1-7H3,(H,29,37)/t21-,24+/m0/s1

Potential Energy
Epot(MMFF94)=150.502 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 546.665 g/mol
• logS: -4.4805
• SlogP: 2.4533
• Reactive groups: 1

Topological Properties

• Globularity: 0.0903687
• Sterimol/B1: 2.81412
• Sterimol/B2: 5.28694
• Sterimol/B3: 6.64786
• Sterimol/B4: 10.9213
• Sterimol/L: 20.1162

Surface and Volume Properties

• Accessible surface: 917.479
• Positive charged surface: 649.541
• Negative charged surface: 267.939
• Volume: 534.75
• Hydrophobic surface: 701.763
• Hydrophilic surface: 215.716

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0