PUBCHEM-ZINC06031294

MMsINC code: MMs03503843

• Type: Neutral
• Formula: C₁₅H₂₄O₇
• SMILES: O1CC(C)C(O)CC12OC1C(CCC(C1)C(O)=O)C2(O)CO
• InChI: InChI=1/C15H24O7/c1-8-6-21-15(5-11(8)17)14(20,7-16)10-3-2-9(13(18)19)4-12(10)22-15/h8-12,16-17,20H,2-7H2,1H3,(H,18,19)/t8-,9+,10-,11+,12+,14+,15-/m1/s1

Potential Energy
Epot(MMFF94)=105.988 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 316.35 g/mol
• logS: -0.80995
• SlogP: -0.2769
• Reactive groups: 0

Topological Properties

• Globularity: 0.284505
• Sterimol/B1: 3.96611
• Sterimol/B2: 4.13474
• Sterimol/B3: 4.71951
• Sterimol/B4: 4.99778
• Sterimol/L: 12.0707

Surface and Volume Properties

• Accessible surface: 473.679
• Positive charged surface: 360.416
• Negative charged surface: 113.262
• Volume: 281.375
• Hydrophobic surface: 271.917
• Hydrophilic surface: 201.762

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 7

Drug- and Lead-like Properties

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