PUBCHEM-ZINC04775255

MMsINC code: MMs03169566

• Type: Neutral
• Formula: C₁₆H₂₆O₇
• SMILES: O1C(C(O)=O)C(O)C(O)C(O)C1OC1CC2CCC1(C)C2(C)C
• InChI: InChI=1/C16H26O7/c1-15(2)7-4-5-16(15,3)8(6-7)22-14-11(19)9(17)10(18)12(23-14)13(20)21/h7-12,14,17-19H,4-6H2,1-3H3,(H,20,21)/t7-,8+,9+,10-,11+,12+,14-,16+/m0/s1

Potential Energy
Epot(MMFF94)=138.005 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 330.377 g/mol
• logS: -2.09669
• SlogP: 0.11
• Reactive groups: 0

Topological Properties

• Globularity: 0.141561
• Sterimol/B1: 3.97354
• Sterimol/B2: 4.1314
• Sterimol/B3: 4.33117
• Sterimol/B4: 4.97352
• Sterimol/L: 13.6424

Surface and Volume Properties

• Accessible surface: 535.607
• Positive charged surface: 384.692
• Negative charged surface: 150.916
• Volume: 304.625
• Hydrophobic surface: 291.72
• Hydrophilic surface: 243.887

Pharmacophoric Properties

• Hydrogen bond donors: 5
• 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