SIAL-ZINC02575147

MMsINC code: MMs03914626

• Type: Neutral
• Formula: C₁₂H₂₁NO₉
• SMILES: O1C(C(O)C(O)CO)C(NC(=O)C)C(O)CC1(OC)C(O)=O
• InChI: InChI=1/C12H21NO9/c1-5(15)13-8-6(16)3-12(21-2,11(19)20)22-10(8)9(18)7(17)4-14/h6-10,14,16-18H,3-4H2,1-2H3,(H,13,15)(H,19,20)/t6-,7-,8+,9-,10+,12-/m1/s1

Potential Energy
Epot(MMFF94)=110.706 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 323.298 g/mol
• logS: 0.352
• SlogP: -3.2177
• Reactive groups: 0

Topological Properties

• Globularity: 0.202692
• Sterimol/B1: 3.93085
• Sterimol/B2: 4.31239
• Sterimol/B3: 5.87469
• Sterimol/B4: 5.99594
• Sterimol/L: 12.3711

Surface and Volume Properties

• Accessible surface: 516.582
• Positive charged surface: 376.493
• Negative charged surface: 140.088
• Volume: 276.875
• Hydrophobic surface: 254.311
• Hydrophilic surface: 262.271

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