NCID-ZINC04990661

MMsINC code: MMs02424711

• Type: Neutral
• Formula: C₂₁H₃₀O₆
• SMILES: OC1(CCC2C3C(C4(CC(O)C(=O)C=C4CC3)C)C(O)CC12C)C(=O)CO
• InChI: InChI=1/C21H30O6/c1-19-8-15(24)14(23)7-11(19)3-4-12-13-5-6-21(27,17(26)10-22)20(13,2)9-16(25)18(12)19/h7,12-13,15-16,18,22,24-25,27H,3-6,8-10H2,1-2H3/t12-,13+,15-,16-,18+,19-,20+,21+/m1/s1

Potential Energy
Epot(MMFF94)=163.76 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 378.465 g/mol
• logS: -2.85031
• SlogP: 0.7524
• Reactive groups: 1

Topological Properties

• Globularity: 0.169565
• Sterimol/B1: 2.93474
• Sterimol/B2: 4.45507
• Sterimol/B3: 4.63971
• Sterimol/B4: 5.57471
• Sterimol/L: 14.6363

Surface and Volume Properties

• Accessible surface: 551.732
• Positive charged surface: 381.596
• Negative charged surface: 170.136
• Volume: 352.875
• Hydrophobic surface: 304.488
• Hydrophilic surface: 247.244

Pharmacophoric Properties

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