PUBCHEM-ZINC04213519

MMsINC code: MMs03101792

• Type: Neutral
• Formula: C₂₈H₄₀O₇
• SMILES: O(C(=O)CCC)C1(CCC2C3C(C4(C(=CC(=O)CC4)CC3)C)C(O)CC12C)C(=O)COC(=O)CC
• InChI: InChI=1/C28H40O7/c1-5-7-24(33)35-28(22(31)16-34-23(32)6-2)13-11-20-19-9-8-17-14-18(29)10-12-26(17,3)25(19)21(30)15-27(20,28)4/h14,19-21,25,30H,5-13,15-16H2,1-4H3/t19-,20-,21-,25+,26-,27-,28-/m0/s1

Potential Energy
Epot(MMFF94)=181.615 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 488.621 g/mol
• logS: -5.08967
• SlogP: 4.0935
• Reactive groups: 1

Topological Properties

• Globularity: 0.141433
• Sterimol/B1: 2.23908
• Sterimol/B2: 3.50376
• Sterimol/B3: 6.17538
• Sterimol/B4: 11.0456
• Sterimol/L: 18.512

Surface and Volume Properties

• Accessible surface: 757.775
• Positive charged surface: 518.788
• Negative charged surface: 238.987
• Volume: 472.875
• Hydrophobic surface: 552.72
• Hydrophilic surface: 205.055

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 7

Drug- and Lead-like Properties

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