NCID-ZINC04683046

MMsINC code: MMs02392684

• Type: Neutral
• Formula: C₂₃H₂₈O₆
• SMILES: O1C23C4C(=CCC2(C)C(O)(CC13)C(=O)COC(=O)C)C1(C(=CC(=O)CC1)CC4)C
• InChI: InChI=1/C23H28O6/c1-13(24)28-12-18(26)22(27)11-19-23(29-19)17-5-4-14-10-15(25)6-8-20(14,2)16(17)7-9-21(22,23)3/h7,10,17,19,27H,4-6,8-9,11-12H2,1-3H3/t17-,19+,20+,21-,22+,23+/m1/s1

Potential Energy
Epot(MMFF94)=134.926 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 400.471 g/mol
• logS: -3.56814
• SlogP: 2.433
• Reactive groups: 1

Topological Properties

• Globularity: 0.0991395
• Sterimol/B1: 3.26034
• Sterimol/B2: 3.58651
• Sterimol/B3: 4.18993
• Sterimol/B4: 7.39925
• Sterimol/L: 17.5496

Surface and Volume Properties

• Accessible surface: 610.284
• Positive charged surface: 379.419
• Negative charged surface: 230.865
• Volume: 374.75
• Hydrophobic surface: 420.51
• Hydrophilic surface: 189.774

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

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