NCID-ZINC06005334

MMsINC code: MMs02515815

• Type: Neutral
• Formula: C₂₃H₃₄N₂O₇
• SMILES: O(C(C)(C)C)C(=O)CC(NC(OC(C)(C)C)=O)C(=O)NC(C(OC)=O)(C)c1ccccc1
• InChI: InChI=1/C23H34N2O7/c1-21(2,3)31-17(26)14-16(24-20(29)32-22(4,5)6)18(27)25-23(7,19(28)30-8)15-12-10-9-11-13-15/h9-13,16H,14H2,1-8H3,(H,24,29)(H,25,27)/t16-,23-/m0/s1

Potential Energy
Epot(MMFF94)=128.812 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 450.532 g/mol
• logS: -4.76913
• SlogP: 3.1276
• Reactive groups: 1

Topological Properties

• Globularity: 0.137686
• Sterimol/B1: 3.77575
• Sterimol/B2: 4.04022
• Sterimol/B3: 5.52969
• Sterimol/B4: 9.2043
• Sterimol/L: 16.2116

Surface and Volume Properties

• Accessible surface: 743.503
• Positive charged surface: 506.343
• Negative charged surface: 237.16
• Volume: 439.875
• Hydrophobic surface: 552.773
• Hydrophilic surface: 190.73

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• 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: 0