SIAL-ZINC04534071

MMsINC code: MMs03919062

• Type: Neutral
• Formula: C₁₄H₂₅NO₁₁
• SMILES: O1C(CO)C(O)C(O)C(O)C1OC(C(NC(=O)C)C=O)C(O)C(O)CO
• InChI: InChI=1/C14H25NO11/c1-5(19)15-6(2-16)13(9(21)7(20)3-17)26-14-12(24)11(23)10(22)8(4-18)25-14/h2,6-14,17-18,20-24H,3-4H2,1H3,(H,15,19)/t6-,7-,8+,9-,10-,11-,12-,13+,14-/m1/s1

Potential Energy
Epot(MMFF94)=140.233 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 383.35 g/mol
• logS: 1.29991
• SlogP: -5.4108
• Reactive groups: 1

Topological Properties

• Globularity: 0.197452
• Sterimol/B1: 3.17694
• Sterimol/B2: 3.31104
• Sterimol/B3: 4.61698
• Sterimol/B4: 8.71461
• Sterimol/L: 14.1994

Surface and Volume Properties

• Accessible surface: 595.649
• Positive charged surface: 433.213
• Negative charged surface: 162.436
• Volume: 325.875
• Hydrophobic surface: 259.463
• Hydrophilic surface: 336.186

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 11
• 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