SIAL-ZINC04557072

MMsINC code: MMs03922910

• 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+/m0/s1

Potential Energy
Epot(MMFF94)=103.488 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: 0.328594
• Sterimol/B1: 2.48352
• Sterimol/B2: 3.86726
• Sterimol/B3: 5.10525
• Sterimol/B4: 8.99946
• Sterimol/L: 12.1778

Surface and Volume Properties

• Accessible surface: 513.217
• Positive charged surface: 362.728
• Negative charged surface: 150.489
• Volume: 275.5
• Hydrophobic surface: 244.008
• Hydrophilic surface: 269.209

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