PUBCHEM-ZINC06416461

MMsINC code: MMs03717544

• Type: Neutral
• Formula: C₂₃H₃₈O₅
• SMILES: O(C(=O)C)C1CC2CCC3C4CC(O)C(O)(C(O)C)C4(CCC3C2(CC1)C)C
• InChI: InChI=1/C23H38O5/c1-13(24)23(27)20(26)12-19-17-6-5-15-11-16(28-14(2)25)7-9-21(15,3)18(17)8-10-22(19,23)4/h13,15-20,24,26-27H,5-12H2,1-4H3/t13-,15+,16+,17+,18-,19+,20-,21+,22+,23+/m1/s1

Potential Energy
Epot(MMFF94)=206.219 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 394.552 g/mol
• logS: -4.99085
• SlogP: 3.0435
• Reactive groups: 0

Topological Properties

• Globularity: 0.122999
• Sterimol/B1: 2.33533
• Sterimol/B2: 2.58736
• Sterimol/B3: 5.57451
• Sterimol/B4: 6.1371
• Sterimol/L: 17.6627

Surface and Volume Properties

• Accessible surface: 608.496
• Positive charged surface: 442.794
• Negative charged surface: 165.702
• Volume: 389
• Hydrophobic surface: 440.101
• Hydrophilic surface: 168.395

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 10

Drug- and Lead-like Properties

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