PUBCHEM-ZINC06031020

MMsINC code: MMs03503541

• 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)=97.2091 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: 0.0783214
• Sterimol/B1: 3.41572
• Sterimol/B2: 3.43282
• Sterimol/B3: 3.73108
• Sterimol/B4: 6.59925
• Sterimol/L: 15.2181

Surface and Volume Properties

• Accessible surface: 571.633
• Positive charged surface: 405.049
• Negative charged surface: 166.584
• Volume: 312.75
• Hydrophobic surface: 299.045
• Hydrophilic surface: 272.588

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