NCID-ZINC05124432

MMsINC code: MMs02443593

• Type: Neutral
• Formula: C₂₃H₃₄N₂O₇
• SMILES: O(C(C)(C)C)C(=O)CCC(NC(=O)C(NC(OCc1ccccc1)=O)C(C)C)C(OC)=O
• InChI: InChI=1/C23H34N2O7/c1-15(2)19(25-22(29)31-14-16-10-8-7-9-11-16)20(27)24-17(21(28)30-6)12-13-18(26)32-23(3,4)5/h7-11,15,17,19H,12-14H2,1-6H3,(H,24,27)(H,25,29)/t17-,19-/m1/s1

Potential Energy
Epot(MMFF94)=83.1406 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 450.532 g/mol
• logS: -4.39281
• SlogP: 2.9835
• Reactive groups: 1

Topological Properties

• Globularity: 0.0821779
• Sterimol/B1: 3.97372
• Sterimol/B2: 4.10017
• Sterimol/B3: 5.0898
• Sterimol/B4: 9.6323
• Sterimol/L: 20.6934

Surface and Volume Properties

• Accessible surface: 816.398
• Positive charged surface: 560.154
• Negative charged surface: 256.243
• Volume: 442
• Hydrophobic surface: 608.031
• Hydrophilic surface: 208.367

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