PUBCHEM-ZINC04095802

MMsINC code: MMs03089555

• Type: Neutral
• Formula: C₁₄H₂₄O₁₂
• SMILES: O1C(CO)C(O)C(O)C(O)C1OC1C(O)C(O)C(OC1CO)OC(=O)C
• InChI: InChI=1/C14H24O12/c1-4(17)23-13-11(22)9(20)12(6(3-16)25-13)26-14-10(21)8(19)7(18)5(2-15)24-14/h5-16,18-22H,2-3H2,1H3/t5-,6-,7-,8+,9-,10-,11-,12-,13+,14-/m1/s1

Potential Energy
Epot(MMFF94)=123.589 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 384.334 g/mol
• logS: 0.92465
• SlogP: -4.8264
• Reactive groups: 0

Topological Properties

• Globularity: 0.224853
• Sterimol/B1: 2.17781
• Sterimol/B2: 4.96403
• Sterimol/B3: 5.19602
• Sterimol/B4: 6.48178
• Sterimol/L: 13.6872

Surface and Volume Properties

• Accessible surface: 578.803
• Positive charged surface: 425.818
• Negative charged surface: 152.985
• Volume: 316.625
• Hydrophobic surface: 246.289
• Hydrophilic surface: 332.514

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 11
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 10

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0