AURORAFEINCHEMIE-ZINC04025031

MMsINC code: MMs00461197

• Type: Neutral
• Formula: C₁₉H₂₇NO₉
• SMILES: O1C(COC(=O)C(NC(OCc2ccccc2)=O)C(C)C)C(O)C(O)C(O)C1O
• InChI: InChI=1/C19H27NO9/c1-10(2)13(20-19(26)28-8-11-6-4-3-5-7-11)17(24)27-9-12-14(21)15(22)16(23)18(25)29-12/h3-7,10,12-16,18,21-23,25H,8-9H2,1-2H3,(H,20,26)/t12-,13-,14+,15+,16-,18+/m1/s1

Potential Energy
Epot(MMFF94)=87.4581 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 413.423 g/mol
• logS: -2.1088
• SlogP: -0.4531
• Reactive groups: 0

Topological Properties

• Globularity: 0.0510053
• Sterimol/B1: 1.969
• Sterimol/B2: 3.41974
• Sterimol/B3: 5.92605
• Sterimol/B4: 6.90607
• Sterimol/L: 21.0591

Surface and Volume Properties

• Accessible surface: 704.733
• Positive charged surface: 475.952
• Negative charged surface: 228.781
• Volume: 373.125
• Hydrophobic surface: 421.79
• Hydrophilic surface: 282.943

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

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