PUBCHEM-ZINC03775646

MMsINC code: MMs03075671

• Type: Neutral
• Formula: C₂₅H₂₈O₆
• SMILES: O1c2c(c(O)c(CC(C(C)=C)CC=C(C)C)c(O)c2)C(=O)CC1c1ccc(O)cc1O
• InChI: InChI=1/C25H28O6/c1-13(2)5-6-15(14(3)4)9-18-20(28)11-23-24(25(18)30)21(29)12-22(31-23)17-8-7-16(26)10-19(17)27/h5,7-8,10-11,15,22,26-28,30H,3,6,9,12H2,1-2,4H3/t15-,22+/m1/s1

Potential Energy
Epot(MMFF94)=120.529 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 424.493 g/mol
• logS: -5.62882
• SlogP: 5.40207
• Reactive groups: 0

Topological Properties

• Globularity: 0.0707213
• Sterimol/B1: 2.70577
• Sterimol/B2: 3.56837
• Sterimol/B3: 4.62926
• Sterimol/B4: 7.1047
• Sterimol/L: 20.2419

Surface and Volume Properties

• Accessible surface: 702.665
• Positive charged surface: 447.621
• Negative charged surface: 255.043
• Volume: 410.875
• Hydrophobic surface: 488.974
• Hydrophilic surface: 213.691

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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