FDA-ZINC03831381

MMsINC code: MMs01727275

• Type: Neutral
• Formula: C₂₈H₃₈O₇
• SMILES: O(C(=O)CCCC)C1(CCC2C3C(C4(C(=CC(=O)C=C4)CC3)C)C(O)CC12C)C(=O)COC(=O)C
• InChI: InChI=1/C28H38O7/c1-5-6-7-24(33)35-28(23(32)16-34-17(2)29)13-11-21-20-9-8-18-14-19(30)10-12-26(18,3)25(20)22(31)15-27(21,28)4/h10,12,14,20-22,25,31H,5-9,11,13,15-16H2,1-4H3/t20-,21-,22+,25+,26-,27+,28+/m1/s1

Potential Energy
Epot(MMFF94)=163.039 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 486.605 g/mol
• logS: -5.82525
• SlogP: 3.8695
• Reactive groups: 1

Topological Properties

• Globularity: 0.233993
• Sterimol/B1: 2.48178
• Sterimol/B2: 3.89719
• Sterimol/B3: 6.06117
• Sterimol/B4: 11.733
• Sterimol/L: 17.6509

Surface and Volume Properties

• Accessible surface: 731.284
• Positive charged surface: 472.178
• Negative charged surface: 259.106
• Volume: 467.625
• Hydrophobic surface: 524.68
• Hydrophilic surface: 206.604

Pharmacophoric Properties

• Hydrogen bond donors: 1
• 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