NCID-ZINC05759076

MMsINC code: MMs02495195

• Type: Neutral
• Formula: C₃₁H₄₆O₇
• SMILES: O1CC(=CC1=O)C1CCC2(O)C3C(CCC12C)C1(C(CC(OC(=O)CCCCCCC(O)=O)CC1)CC3)C
• InChI: InChI=1/C31H46O7/c1-29-14-11-22(38-27(34)8-6-4-3-5-7-26(32)33)18-21(29)9-10-25-24(29)12-15-30(2)23(13-16-31(25,30)36)20-17-28(35)37-19-20/h17,21-25,36H,3-16,18-19H2,1-2H3,(H,32,33)/t21-,22-,23-,24+,25+,29-,30+,31-/m0/s1

Potential Energy
Epot(MMFF94)=153.905 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 530.702 g/mol
• logS: -6.26901
• SlogP: 5.5804
• Reactive groups: 1

Topological Properties

• Globularity: 0.0498731
• Sterimol/B1: 1.969
• Sterimol/B2: 3.85463
• Sterimol/B3: 4.69062
• Sterimol/B4: 9.34605
• Sterimol/L: 24.4821

Surface and Volume Properties

• Accessible surface: 819.933
• Positive charged surface: 588.253
• Negative charged surface: 231.68
• Volume: 515.5
• Hydrophobic surface: 543.12
• Hydrophilic surface: 276.813

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 8

Drug- and Lead-like Properties

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