PUBCHEM-ZINC05497035

MMsINC code: MMs03286665

• Type: Neutral
• Formula: C₁₆H₂₆O₇
• SMILES: O1C(OC2C3CCC(C2)C3(C)C)(C)C(O)C(O)C(O)C1C(O)=O
• InChI: InChI=1/C16H26O7/c1-15(2)7-4-5-8(15)9(6-7)22-16(3)13(19)11(18)10(17)12(23-16)14(20)21/h7-13,17-19H,4-6H2,1-3H3,(H,20,21)/t7-,8+,9-,10+,11+,12+,13-,16-/m1/s1

Potential Energy
Epot(MMFF94)=136.435 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 330.377 g/mol
• logS: -2.39736
• SlogP: 0.11
• Reactive groups: 0

Topological Properties

• Globularity: 0.116888
• Sterimol/B1: 3.00825
• Sterimol/B2: 3.17078
• Sterimol/B3: 4.13594
• Sterimol/B4: 7.05329
• Sterimol/L: 13.8324

Surface and Volume Properties

• Accessible surface: 527.564
• Positive charged surface: 371.472
• Negative charged surface: 156.092
• Volume: 302.25
• Hydrophobic surface: 283.921
• Hydrophilic surface: 243.643

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