NCID-ZINC05663805

MMsINC code: MMs02484633

• Type: Neutral
• Formula: C₁₅H₂₀O₆
• SMILES: O1CC12C1OC3C=C(CCC3(C(O)=O)C2(C)C(O)C1O)C
• InChI: InChI=1/C15H20O6/c1-7-3-4-14(12(18)19)8(5-7)21-11-9(16)10(17)13(14,2)15(11)6-20-15/h5,8-11,16-17H,3-4,6H2,1-2H3,(H,18,19)/t8-,9-,10+,11-,13-,14-,15-/m0/s1

Potential Energy
Epot(MMFF94)=157.495 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 296.319 g/mol
• logS: -1.20444
• SlogP: 0.0756
• Reactive groups: 1

Topological Properties

• Globularity: 0.297128
• Sterimol/B1: 3.19557
• Sterimol/B2: 4.28909
• Sterimol/B3: 4.4786
• Sterimol/B4: 5.20337
• Sterimol/L: 11.9601

Surface and Volume Properties

• Accessible surface: 447.147
• Positive charged surface: 306.993
• Negative charged surface: 140.154
• Volume: 259.875
• Hydrophobic surface: 278.962
• Hydrophilic surface: 168.185

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 6
• 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