NCID-ZINC05410167

MMsINC code: MMs02459907

• Type: Neutral
• Formula: C₁₆H₂₄O₅
• SMILES: O1C2C3C(C)C(O)CCC3(CCC2C(C(O)=O)(C)C1=O)C
• InChI: InChI=1/C16H24O5/c1-8-10(17)5-7-15(2)6-4-9-12(11(8)15)21-14(20)16(9,3)13(18)19/h8-12,17H,4-7H2,1-3H3,(H,18,19)/t8-,9+,10+,11-,12-,15+,16-/m0/s1

Potential Energy
Epot(MMFF94)=95.459 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 296.363 g/mol
• logS: -2.46506
• SlogP: 1.826
• Reactive groups: 0

Topological Properties

• Globularity: 0.181405
• Sterimol/B1: 2.1334
• Sterimol/B2: 3.58325
• Sterimol/B3: 3.96156
• Sterimol/B4: 7.1763
• Sterimol/L: 12.8689

Surface and Volume Properties

• Accessible surface: 473.685
• Positive charged surface: 321.563
• Negative charged surface: 152.122
• Volume: 276.875
• Hydrophobic surface: 261.545
• Hydrophilic surface: 212.14

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 7

Drug- and Lead-like Properties

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