NCID-ZINC04468920

MMsINC code: MMs02388747

• Type: Neutral
• Formula: C₂₃H₂₈O₈
• SMILES: O1C(C2CCC3(CC=C(CCC23OC(=O)C)C(OC)=O)C1=O)(\C=C\C=C(/C(O)=O)\C)C
• InChI: InChI=1/C23H28O8/c1-14(18(25)26)6-5-10-21(3)17-9-12-22(20(28)31-21)11-7-16(19(27)29-4)8-13-23(17,22)30-15(2)24/h5-7,10,17H,8-9,11-13H2,1-4H3,(H,25,26)/b10-5+,14-6+/t17-,21-,22+,23-/m0/s1

Potential Energy
Epot(MMFF94)=174.827 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 432.469 g/mol
• logS: -3.2125
• SlogP: 2.8706
• Reactive groups: 0

Topological Properties

• Globularity: 0.264646
• Sterimol/B1: 3.67895
• Sterimol/B2: 4.10921
• Sterimol/B3: 5.78326
• Sterimol/B4: 6.55384
• Sterimol/L: 14.7006

Surface and Volume Properties

• Accessible surface: 594.732
• Positive charged surface: 384.171
• Negative charged surface: 210.56
• Volume: 395.5
• Hydrophobic surface: 417.167
• Hydrophilic surface: 177.565

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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