FDA-ZINC03831375

MMsINC code: MMs01727269

• Type: Neutral
• Formula: C₂₇H₃₈O₆
• SMILES: OC1(CCC2C3C(C4(C(=CC(=O)C=C4)CC3)C)C(O)CC12C)C(=O)COC(=O)CC(C)(C)C
• InChI: InChI=1/C27H38O6/c1-24(2,3)14-22(31)33-15-21(30)27(32)11-9-19-18-7-6-16-12-17(28)8-10-25(16,4)23(18)20(29)13-26(19,27)5/h8,10,12,18-20,23,29,32H,6-7,9,11,13-15H2,1-5H3/t18-,19+,20+,23+,25-,26-,27+/m1/s1

Potential Energy
Epot(MMFF94)=171.556 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 458.595 g/mol
• logS: -5.7224
• SlogP: 3.5447
• Reactive groups: 1

Topological Properties

• Globularity: 0.0690831
• Sterimol/B1: 2.00108
• Sterimol/B2: 4.1497
• Sterimol/B3: 5.8697
• Sterimol/B4: 7.06693
• Sterimol/L: 19.2639

Surface and Volume Properties

• Accessible surface: 707.609
• Positive charged surface: 471.829
• Negative charged surface: 235.78
• Volume: 448.125
• Hydrophobic surface: 465.024
• Hydrophilic surface: 242.585

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