NANOSIN-ZINC04257903

MMsINC code: MMs02205574

• Type: Neutral
• Formula: C₂₃H₃₁NO₉
• SMILES: O1C(COC(=O)C)C(OC(=O)C)C(OC(=O)C)C(NC(=O)C)C1OCCCc1ccccc1
• InChI: InChI=1/C23H31NO9/c1-14(25)24-20-22(32-17(4)28)21(31-16(3)27)19(13-30-15(2)26)33-23(20)29-12-8-11-18-9-6-5-7-10-18/h5-7,9-10,19-23H,8,11-13H2,1-4H3,(H,24,25)/t19-,20-,21+,22+,23-/m0/s1

Potential Energy
Epot(MMFF94)=84.5387 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 465.499 g/mol
• logS: -3.36305
• SlogP: 1.29187
• Reactive groups: 0

Topological Properties

• Globularity: 0.172397
• Sterimol/B1: 2.1264
• Sterimol/B2: 4.80591
• Sterimol/B3: 5.90746
• Sterimol/B4: 12.775
• Sterimol/L: 17.2841

Surface and Volume Properties

• Accessible surface: 814.219
• Positive charged surface: 516.485
• Negative charged surface: 297.734
• Volume: 437
• Hydrophobic surface: 670.547
• Hydrophilic surface: 143.672

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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