PUBCHEM-ZINC04565818

MMsINC code: MMs03134994

• Type: Neutral
• Formula: C₃₀H₃₆O₇
• SMILES: O(C(=O)C)c1ccc(cc1)C(OCC(=O)C1(O)CCC2C3C(CCC12C)C1(C(=CC(=O)CC1)CC3)C)=O
• InChI: InChI=1/C30H36O7/c1-18(31)37-22-7-4-19(5-8-22)27(34)36-17-26(33)30(35)15-12-25-23-9-6-20-16-21(32)10-13-28(20,2)24(23)11-14-29(25,30)3/h4-5,7-8,16,23-25,35H,6,9-15,17H2,1-3H3/t23-,24+,25-,28+,29-,30-/m0/s1

Potential Energy
Epot(MMFF94)=187.416 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 508.611 g/mol
• logS: -7.32501
• SlogP: 4.6008
• Reactive groups: 1

Topological Properties

• Globularity: 0.0753814
• Sterimol/B1: 2.91999
• Sterimol/B2: 4.04554
• Sterimol/B3: 5.50169
• Sterimol/B4: 8.3255
• Sterimol/L: 21.1165

Surface and Volume Properties

• Accessible surface: 779.092
• Positive charged surface: 481.342
• Negative charged surface: 297.75
• Volume: 481.875
• Hydrophobic surface: 574.28
• Hydrophilic surface: 204.812

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

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