NCID-ZINC05567064

MMsINC code: MMs02475873

• Type: Neutral
• Formula: C₁₂H₂₁NO₉
• SMILES: O(C(C(O)C(O)CO)C(O)C=O)C(C(=O)NC(C(O)=O)C)C
• InChI: InChI=1/C12H21NO9/c1-5(12(20)21)13-11(19)6(2)22-10(8(17)4-15)9(18)7(16)3-14/h4-10,14,16-18H,3H2,1-2H3,(H,13,19)(H,20,21)/t5-,6-,7+,8+,9+,10-/m0/s1

Potential Energy
Epot(MMFF94)=103.553 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 323.298 g/mol
• logS: 0.2216
• SlogP: -3.3767
• Reactive groups: 1

Topological Properties

• Globularity: 0.0905396
• Sterimol/B1: 2.3999
• Sterimol/B2: 4.05466
• Sterimol/B3: 4.22221
• Sterimol/B4: 5.29735
• Sterimol/L: 15.4654

Surface and Volume Properties

• Accessible surface: 532.048
• Positive charged surface: 353.592
• Negative charged surface: 178.456
• Volume: 278.25
• Hydrophobic surface: 188.628
• Hydrophilic surface: 343.42

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 9
• 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: 1
• Oprea's lead like rule: 0