PUBCHEM-ZINC04095877

MMsINC code: MMs03089593

• Type: Neutral
• Formula: C₂₇H₄₂O₆
• SMILES: OC12C=3C(CCC1(C)C(CC2)C(C(O)CCC(O)(C)C)C)C1(C(CC(=O)C(O)C1)C(=O)C=3)C
• InChI: InChI=1/C27H42O6/c1-15(20(28)8-9-24(2,3)32)16-7-11-27(33)18-12-21(29)19-13-22(30)23(31)14-25(19,4)17(18)6-10-26(16,27)5/h12,15-17,19-20,23,28,31-33H,6-11,13-14H2,1-5H3/t15-,16+,17-,19-,20+,23-,25+,26+,27+/m0/s1

Potential Energy
Epot(MMFF94)=192.503 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 462.627 g/mol
• logS: -3.67851
• SlogP: 2.9473
• Reactive groups: 1

Topological Properties

• Globularity: 0.0715733
• Sterimol/B1: 2.53625
• Sterimol/B2: 3.59097
• Sterimol/B3: 4.76187
• Sterimol/B4: 6.45418
• Sterimol/L: 20.1635

Surface and Volume Properties

• Accessible surface: 686.432
• Positive charged surface: 452.632
• Negative charged surface: 233.8
• Volume: 449.75
• Hydrophobic surface: 395.391
• Hydrophilic surface: 291.041

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 9

Drug- and Lead-like Properties

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