MDPI-ZINC04273512

MMsINC code: MMs02186655

• Type: Neutral
• Formula: C₃₁H₅₂O₅
• SMILES: O(C(=O)C)C1CC2C(CCC3(C2CCC3C(CCCC(C)C)C)C)C2(CCC(OC(=O)C)CC12O)C
• InChI: InChI=1/C31H52O5/c1-19(2)9-8-10-20(3)25-11-12-26-24-17-28(36-22(5)33)31(34)18-23(35-21(4)32)13-16-30(31,7)27(24)14-15-29(25,26)6/h19-20,23-28,34H,8-18H2,1-7H3/t20-,23+,24+,25-,26-,27-,28-,29-,30-,31+/m1/s1

Potential Energy
Epot(MMFF94)=284.068 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 504.752 g/mol
• logS: -10.0449
• SlogP: 6.6959
• Reactive groups: 0

Topological Properties

• Globularity: 0.16303
• Sterimol/B1: 3.78361
• Sterimol/B2: 5.04931
• Sterimol/B3: 7.29584
• Sterimol/B4: 7.3259
• Sterimol/L: 20.6316

Surface and Volume Properties

• Accessible surface: 800.995
• Positive charged surface: 565.499
• Negative charged surface: 235.496
• Volume: 518.25
• Hydrophobic surface: 626.893
• Hydrophilic surface: 174.102

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 10

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0