PUBCHEM-ZINC05378245

MMsINC code: MMs03251236

• Type: Neutral
• Formula: C₁₃H₂₅NO₈
• SMILES: O1C(CO)C(O)C(O)C(NC(=O)C)C1OCC(OC)COC
• InChI: InChI=1/C13H25NO8/c1-7(16)14-10-12(18)11(17)9(4-15)22-13(10)21-6-8(20-3)5-19-2/h8-13,15,17-18H,4-6H2,1-3H3,(H,14,16)/t8-,9+,10-,11-,12-,13+/m1/s1

Potential Energy
Epot(MMFF94)=96.9058 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 323.342 g/mol
• logS: 0.23702
• SlogP: -2.3919
• Reactive groups: 0

Topological Properties

• Globularity: 0.122866
• Sterimol/B1: 2.14773
• Sterimol/B2: 2.4887
• Sterimol/B3: 5.92914
• Sterimol/B4: 9.44008
• Sterimol/L: 14.6106

Surface and Volume Properties

• Accessible surface: 592.161
• Positive charged surface: 493.334
• Negative charged surface: 98.8276
• Volume: 299.375
• Hydrophobic surface: 418.972
• Hydrophilic surface: 173.189

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 8
• 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: 0
• Oprea's lead like rule: 1