NANOSIN-ZINC04257901

MMsINC code: MMs02205572

• 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)=84.8812 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: 0.105063
• Sterimol/B1: 2.06074
• Sterimol/B2: 3.77404
• Sterimol/B3: 5.36571
• Sterimol/B4: 13.2539
• Sterimol/L: 18.867

Surface and Volume Properties

• Accessible surface: 816.382
• Positive charged surface: 515.201
• Negative charged surface: 301.181
• Volume: 438.625
• Hydrophobic surface: 672.4
• Hydrophilic surface: 143.982

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