NCID-ZINC04886796

MMsINC code: MMs02412220

• Type: Neutral
• Formula: C₂₁H₂₇NO₉
• SMILES: O1C(COC(=O)C)C(OC(=O)C)C(OC(=O)C)C(NC(=O)c2ccccc2)C1OCC
• InChI: InChI=1/C21H27NO9/c1-5-27-21-17(22-20(26)15-9-7-6-8-10-15)19(30-14(4)25)18(29-13(3)24)16(31-21)11-28-12(2)23/h6-10,16-19,21H,5,11H2,1-4H3,(H,22,26)/t16-,17+,18+,19-,21-/m0/s1

Potential Energy
Epot(MMFF94)=85.679 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 437.445 g/mol
• logS: -3.41966
• SlogP: 0.9729
• Reactive groups: 0

Topological Properties

• Globularity: 0.409977
• Sterimol/B1: 2.02782
• Sterimol/B2: 2.92203
• Sterimol/B3: 7.06023
• Sterimol/B4: 10.759
• Sterimol/L: 16.3163

Surface and Volume Properties

• Accessible surface: 718.031
• Positive charged surface: 455.902
• Negative charged surface: 262.128
• Volume: 404.5
• Hydrophobic surface: 569.405
• Hydrophilic surface: 148.626

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: 1