PUBCHEM-ZINC06031135

MMsINC code: MMs03503669

• Type: Neutral
• Formula: C₁₆H₂₄O₉
• SMILES: O1C(CO)C(O)C(O)C(O)C1OC(=O)C=1C2C(C(CC2)C)C(OC=1)O
• InChI: InChI=1/C16H24O9/c1-6-2-3-7-8(5-23-15(22)10(6)7)14(21)25-16-13(20)12(19)11(18)9(4-17)24-16/h5-7,9-13,15-20,22H,2-4H2,1H3/t6-,7-,9-,10-,11-,12+,13-,15-,16+/m1/s1

Potential Energy
Epot(MMFF94)=132.503 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 360.359 g/mol
• logS: -1.21989
• SlogP: -1.7757
• Reactive groups: 0

Topological Properties

• Globularity: 0.075876
• Sterimol/B1: 2.27827
• Sterimol/B2: 4.79148
• Sterimol/B3: 5.07621
• Sterimol/B4: 5.53271
• Sterimol/L: 14.6262

Surface and Volume Properties

• Accessible surface: 558.808
• Positive charged surface: 415.377
• Negative charged surface: 143.431
• Volume: 310.25
• Hydrophobic surface: 299.108
• Hydrophilic surface: 259.7

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 9

Drug- and Lead-like Properties

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