PUBCHEM-ZINC05598974

MMsINC code: MMs03318950

• Type: Neutral
• Formula: C₂₀H₃₀O₇
• SMILES: O1C2C(CC3(C(C(C2)C)C(OC(=O)C(CC)C)CC3=O)C)C(O)(CO)C1=O
• InChI: InChI=1/C20H30O7/c1-5-10(2)17(23)26-14-7-15(22)19(4)8-12-13(6-11(3)16(14)19)27-18(24)20(12,25)9-21/h10-14,16,21,25H,5-9H2,1-4H3/t10-,11-,12+,13-,14+,16-,19-,20+/m1/s1

Potential Energy
Epot(MMFF94)=128.361 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 382.453 g/mol
• logS: -2.81915
• SlogP: 1.2345
• Reactive groups: 0

Topological Properties

• Globularity: 0.0631296
• Sterimol/B1: 3.5612
• Sterimol/B2: 4.18956
• Sterimol/B3: 4.64913
• Sterimol/B4: 5.12411
• Sterimol/L: 18.6566

Surface and Volume Properties

• Accessible surface: 586.298
• Positive charged surface: 402.303
• Negative charged surface: 183.995
• Volume: 356.75
• Hydrophobic surface: 353.546
• Hydrophilic surface: 232.752

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 8

Drug- and Lead-like Properties

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