PUBCHEM-ZINC04097528

MMsINC code: MMs03090472

• Type: Neutral
• Formula: C₁₆H₂₇NO₁₁
• SMILES: O1C(CO)C(O)C(O)C(O)C1OCC1OC(OC(C#N)(C)C)C(O)C(O)C1O
• InChI: InChI=1/C16H27NO11/c1-16(2,5-17)28-15-13(24)11(22)9(20)7(27-15)4-25-14-12(23)10(21)8(19)6(3-18)26-14/h6-15,18-24H,3-4H2,1-2H3/t6-,7-,8-,9-,10+,11+,12-,13-,14-,15+/m1/s1

Potential Energy
Epot(MMFF94)=139.402 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 409.388 g/mol
• logS: 0.16575
• SlogP: -4.07072
• Reactive groups: 0

Topological Properties

• Globularity: 0.0514002
• Sterimol/B1: 1.969
• Sterimol/B2: 3.49728
• Sterimol/B3: 4.66607
• Sterimol/B4: 8.08696
• Sterimol/L: 15.3039

Surface and Volume Properties

• Accessible surface: 628.72
• Positive charged surface: 460.436
• Negative charged surface: 168.284
• Volume: 348
• Hydrophobic surface: 281.756
• Hydrophilic surface: 346.964

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 12
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 10

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0