PUBCHEM-ZINC05157078

MMsINC code: MMs03213519

• Type: Neutral
• Formula: C₁₃H₂₅NO₉
• SMILES: O1C(CO)C(O)C(O)C(O)C1OC1CC(CO)C(O)C(O)C1N
• InChI: InChI=1/C13H25NO9/c14-7-5(1-4(2-15)8(17)10(7)19)22-13-12(21)11(20)9(18)6(3-16)23-13/h4-13,15-21H,1-3,14H2/t4-,5-,6+,7-,8+,9-,10-,11-,12-,13+/m1/s1

Potential Energy
Epot(MMFF94)=128.935 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 339.341 g/mol
• logS: 1.39409
• SlogP: -4.7672
• Reactive groups: 0

Topological Properties

• Globularity: 0.0998648
• Sterimol/B1: 2.9699
• Sterimol/B2: 3.82576
• Sterimol/B3: 4.79815
• Sterimol/B4: 5.01948
• Sterimol/L: 13.3692

Surface and Volume Properties

• Accessible surface: 532.597
• Positive charged surface: 451.681
• Negative charged surface: 80.9159
• Volume: 292.25
• Hydrophobic surface: 234.17
• Hydrophilic surface: 298.427

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 10
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 10

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 0