PUBCHEM-ZINC06232755

MMsINC code: MMs03626330

• Type: Neutral
• Formula: C₃₀H₄₄O₄
• SMILES: O=C1CCC2(C3C(CCC2C1(C)C)(C)C1(C(C2CC(CCC2(CC1)C)(C(O)=O)C)=CC3=O)C)C
• InChI: InChI=1/C30H44O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21,23H,8-15,17H2,1-7H3,(H,33,34)/t19-,21-,23-,26-,27+,28-,29+,30+/m1/s1

Potential Energy
Epot(MMFF94)=230.821 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 468.678 g/mol
• logS: -7.39172
• SlogP: 6.6208
• Reactive groups: 1

Topological Properties

• Globularity: 0.159991
• Sterimol/B1: 2.21609
• Sterimol/B2: 3.80928
• Sterimol/B3: 5.70662
• Sterimol/B4: 7.03707
• Sterimol/L: 16.9763

Surface and Volume Properties

• Accessible surface: 647.152
• Positive charged surface: 419.16
• Negative charged surface: 227.992
• Volume: 465.125
• Hydrophobic surface: 414.038
• Hydrophilic surface: 233.114

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 8

Drug- and Lead-like Properties

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