PUBCHEM-ZINC04134476

MMsINC code: MMs03093567

• Type: Neutral
• Formula: C₂₇H₄₄O₆
• SMILES: O(C(=O)C(CC)(CC)CC)C1C2C(=CC(C1)C)C=CC(C)C2CCC(O)CC(O)CC(O)=O
• InChI: InChI=1/C27H44O6/c1-6-27(7-2,8-3)26(32)33-23-14-17(4)13-19-10-9-18(5)22(25(19)23)12-11-20(28)15-21(29)16-24(30)31/h9-10,13,17-18,20-23,25,28-29H,6-8,11-12,14-16H2,1-5H3,(H,30,31)/t17-,18+,20-,21-,22+,23+,25+/m1/s1

Potential Energy
Epot(MMFF94)=162.197 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 464.643 g/mol
• logS: -4.69625
• SlogP: 4.8859
• Reactive groups: 0

Topological Properties

• Globularity: 0.121622
• Sterimol/B1: 2.55644
• Sterimol/B2: 4.06522
• Sterimol/B3: 6.53094
• Sterimol/B4: 9.96222
• Sterimol/L: 18.558

Surface and Volume Properties

• Accessible surface: 719.695
• Positive charged surface: 496.605
• Negative charged surface: 223.09
• Volume: 473.375
• Hydrophobic surface: 455.864
• Hydrophilic surface: 263.831

Pharmacophoric Properties

• Hydrogen bond donors: 4
• 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: 0