PUBCHEM-ZINC03872885

MMsINC code: MMs03081562

• Type: Neutral
• Formula: C₃₄H₅₅NO₃
• SMILES: OC1CCC2C3C(CCC12C)c1c(CC3CCCCCCCCCCC(=O)N(CCCC)C)cc(O)cc1
• InChI: InChI=1/C34H55NO3/c1-4-5-22-35(3)32(38)15-13-11-9-7-6-8-10-12-14-25-23-26-24-27(36)16-17-28(26)29-20-21-34(2)30(33(25)29)18-19-31(34)37/h16-17,24-25,29-31,33,36-37H,4-15,18-23H2,1-3H3/t25-,29+,30+,31+,33-,34-/m1/s1

Potential Energy
Epot(MMFF94)=118.641 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 525.818 g/mol
• logS: -9.40918
• SlogP: 7.99477
• Reactive groups: 0

Topological Properties

• Globularity: 0.0416133
• Sterimol/B1: 2.11818
• Sterimol/B2: 6.59549
• Sterimol/B3: 6.69928
• Sterimol/B4: 6.88041
• Sterimol/L: 26.71

Surface and Volume Properties

• Accessible surface: 958.624
• Positive charged surface: 757.758
• Negative charged surface: 200.865
• Volume: 569.25
• Hydrophobic surface: 807.707
• Hydrophilic surface: 150.917

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

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