NCID-ZINC02586055

MMsINC code: MMs02380377

• Type: Neutral
• Formula: C₁₁H₁₉NO₉
• SMILES: O1C(C(O)C(O)CO)C(NC(=O)C)C(O)CC1(O)C(O)=O
• InChI: InChI=1/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7-,8+,9-,11+/m0/s1

Potential Energy
Epot(MMFF94)=91.1195 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 309.271 g/mol
• logS: 0.69718
• SlogP: -3.8718
• Reactive groups: 0

Topological Properties

• Globularity: 0.167892
• Sterimol/B1: 3.25485
• Sterimol/B2: 3.64516
• Sterimol/B3: 4.69128
• Sterimol/B4: 6.65325
• Sterimol/L: 11.9475

Surface and Volume Properties

• Accessible surface: 501.048
• Positive charged surface: 343.914
• Negative charged surface: 157.134
• Volume: 257.625
• Hydrophobic surface: 205.729
• Hydrophilic surface: 295.319

Pharmacophoric Properties

• Hydrogen bond donors: 8
• 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