NANOSIN-ZINC04256751

MMsINC code: MMs02204933

• Type: Neutral
• Formula: C₂₅H₃₂N₂O₆
• SMILES: O(Cc1ccccc1)C(C(NC(OC(C)(C)C)=O)C(=O)NC(Cc1ccccc1)C(O)=O)C
• InChI: InChI=1/C25H32N2O6/c1-17(32-16-19-13-9-6-10-14-19)21(27-24(31)33-25(2,3)4)22(28)26-20(23(29)30)15-18-11-7-5-8-12-18/h5-14,17,20-21H,15-16H2,1-4H3,(H,26,28)(H,27,31)(H,29,30)/t17-,20+,21-/m1/s1

Potential Energy
Epot(MMFF94)=112.168 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 456.539 g/mol
• logS: -5.05709
• SlogP: 3.56347
• Reactive groups: 0

Topological Properties

• Globularity: 0.197955
• Sterimol/B1: 2.52547
• Sterimol/B2: 3.95054
• Sterimol/B3: 7.87013
• Sterimol/B4: 9.9599
• Sterimol/L: 16.0692

Surface and Volume Properties

• Accessible surface: 739.186
• Positive charged surface: 456.158
• Negative charged surface: 283.028
• Volume: 445.125
• Hydrophobic surface: 558.023
• Hydrophilic surface: 181.163

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 0