AURORAFEINCHEMIE-ZINC04046324

MMsINC code: MMs00464597

• Type: Neutral
• Formula: C₁₇H₃₁NO₉
• SMILES: O1C(COC(=O)C(NC(OC(C)(C)C)=O)CC(C)C)C(O)C(O)C(O)C1O
• InChI: InChI=1/C17H31NO9/c1-8(2)6-9(18-16(24)27-17(3,4)5)14(22)25-7-10-11(19)12(20)13(21)15(23)26-10/h8-13,15,19-21,23H,6-7H2,1-5H3,(H,18,24)/t9-,10-,11-,12-,13-,15+/m1/s1

Potential Energy
Epot(MMFF94)=107.401 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 393.433 g/mol
• logS: -2.1512
• SlogP: -0.7311
• Reactive groups: 0

Topological Properties

• Globularity: 0.0746858
• Sterimol/B1: 3.0734
• Sterimol/B2: 3.1958
• Sterimol/B3: 5.01359
• Sterimol/B4: 6.89691
• Sterimol/L: 18.5149

Surface and Volume Properties

• Accessible surface: 669.966
• Positive charged surface: 491.62
• Negative charged surface: 178.345
• Volume: 361.375
• Hydrophobic surface: 348.264
• Hydrophilic surface: 321.702

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