IBS-ZINC03882058

MMsINC code: MMs01871619

• Type: Neutral
• Formula: C₂₆H₃₆O₆
• SMILES: OC1(CCC2C3C(C4(C(=CC(=O)C=C4)CC3)C)C(O)CC12C)C(=O)COC(=O)C(C)(C)C
• InChI: InChI=1/C26H36O6/c1-23(2,3)22(30)32-14-20(29)26(31)11-9-18-17-7-6-15-12-16(27)8-10-24(15,4)21(17)19(28)13-25(18,26)5/h8,10,12,17-19,21,28,31H,6-7,9,11,13-14H2,1-5H3/t17-,18-,19-,21-,24-,25-,26-/m0/s1

Potential Energy
Epot(MMFF94)=246.508 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 444.568 g/mol
• logS: -4.58028
• SlogP: 3.1546
• Reactive groups: 1

Topological Properties

• Globularity: 0.106064
• Sterimol/B1: 2.82334
• Sterimol/B2: 3.83894
• Sterimol/B3: 5.55446
• Sterimol/B4: 5.72603
• Sterimol/L: 17.7729

Surface and Volume Properties

• Accessible surface: 669.667
• Positive charged surface: 432.511
• Negative charged surface: 237.156
• Volume: 427
• Hydrophobic surface: 436.511
• Hydrophilic surface: 233.156

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: 1