PUBCHEM-ZINC05132417

MMsINC code: MMs03207384

• Type: Neutral
• Formula: C₂₀H₂₈O₇
• SMILES: O1C2C(C(=C)C1=O)C(OC(=O)CC(C)C)C(O)C(O)(C)C(=O)C\C=C(\C2)/C
• InChI: InChI=1/C20H28O7/c1-10(2)8-15(22)27-17-16-12(4)19(24)26-13(16)9-11(3)6-7-14(21)20(5,25)18(17)23/h6,10,13,16-18,23,25H,4,7-9H2,1-3,5H3/b11-6-/t13-,16+,17+,18-,20+/m1/s1

Potential Energy
Epot(MMFF94)=136.955 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 380.437 g/mol
• logS: -3.05997
• SlogP: 1.4632
• Reactive groups: 1

Topological Properties

• Globularity: 0.349301
• Sterimol/B1: 2.81064
• Sterimol/B2: 2.9094
• Sterimol/B3: 7.29659
• Sterimol/B4: 8.52707
• Sterimol/L: 14.5525

Surface and Volume Properties

• Accessible surface: 587.163
• Positive charged surface: 372.757
• Negative charged surface: 214.406
• Volume: 358.75
• Hydrophobic surface: 333.092
• Hydrophilic surface: 254.071

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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