NCID-ZINC05440126

MMsINC code: MMs02463146

• Type: Neutral
• Formula: C₁₅H₂₀O₇
• SMILES: O1CC12C1OC3C=C(C)C(=O)C(O)C3(CO)C2(C)C(O)C1O
• InChI: InChI=1/C15H20O7/c1-6-3-7-14(4-16,11(20)8(6)17)13(2)10(19)9(18)12(22-7)15(13)5-21-15/h3,7,9-12,16,18-20H,4-5H2,1-2H3/t7-,9-,10+,11+,12-,13-,14+,15-/m0/s1

Potential Energy
Epot(MMFF94)=198.985 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 312.318 g/mol
• logS: -0.74413
• SlogP: -1.8669
• Reactive groups: 1

Topological Properties

• Globularity: 0.333654
• Sterimol/B1: 3.465
• Sterimol/B2: 4.11509
• Sterimol/B3: 4.34975
• Sterimol/B4: 4.73352
• Sterimol/L: 11.9927

Surface and Volume Properties

• Accessible surface: 453.75
• Positive charged surface: 313.536
• Negative charged surface: 140.214
• Volume: 265
• Hydrophobic surface: 251.857
• Hydrophilic surface: 201.893

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 8

Drug- and Lead-like Properties

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