SIAL-ZINC04535982

MMsINC code: MMs03919319

• Type: Neutral
• Formula: C₁₂H₂₁NO₁₁
• SMILES: O1C(C(O)=O)C(O)C(O)C(O)C1OC(C(N)C=O)C(O)C(O)CO
• InChI: InChI=1/C12H21NO11/c13-3(1-14)9(5(17)4(16)2-15)23-12-8(20)6(18)7(19)10(24-12)11(21)22/h1,3-10,12,15-20H,2,13H2,(H,21,22)/t3-,4+,5-,6-,7+,8-,9-,10-,12+/m1/s1

Potential Energy
Epot(MMFF94)=144.378 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 355.296 g/mol
• logS: 1.5901
• SlogP: -5.4959
• Reactive groups: 1

Topological Properties

• Globularity: 0.116077
• Sterimol/B1: 2.90668
• Sterimol/B2: 3.85028
• Sterimol/B3: 4.02791
• Sterimol/B4: 6.83175
• Sterimol/L: 14.0346

Surface and Volume Properties

• Accessible surface: 533.857
• Positive charged surface: 369.677
• Negative charged surface: 164.18
• Volume: 287
• Hydrophobic surface: 156.884
• Hydrophilic surface: 376.973

Pharmacophoric Properties

• Hydrogen bond donors: 9
• Hydrogen bond acceptors: 12
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 9

Drug- and Lead-like Properties

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