NCID-ZINC04428963

MMsINC code: MMs02387134

• Type: Neutral
• Formula: C₂₇H₃₆O₆
• SMILES: OC1(CCC2C3C(C4(C(=CC(=O)C=C4)CC3)C)C(O)CC12C)C(=O)COC(=O)C1CCCC1
• InChI: InChI=1/C27H36O6/c1-25-11-9-18(28)13-17(25)7-8-19-20-10-12-27(32,26(20,2)14-21(29)23(19)25)22(30)15-33-24(31)16-5-3-4-6-16/h9,11,13,16,19-21,23,29,32H,3-8,10,12,14-15H2,1-2H3/t19-,20-,21-,23+,25-,26-,27-/m0/s1

Potential Energy
Epot(MMFF94)=183.747 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 456.579 g/mol
• logS: -5.30691
• SlogP: 3.2987
• Reactive groups: 1

Topological Properties

• Globularity: 0.0574754
• Sterimol/B1: 2.76032
• Sterimol/B2: 4.9652
• Sterimol/B3: 5.0752
• Sterimol/B4: 5.68423
• Sterimol/L: 20.3978

Surface and Volume Properties

• Accessible surface: 697.943
• Positive charged surface: 478.799
• Negative charged surface: 219.144
• Volume: 435.875
• Hydrophobic surface: 517.034
• Hydrophilic surface: 180.909

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• 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: 0