PUBCHEM-ZINC04097822

MMsINC code: MMs03090622

• Type: Neutral
• Formula: C₂₇H₄₄O₆
• SMILES: OC12C=3C(CCC1(C)C(CC2)C(O)(C(O)CCC(C)C)C)C1(C(CC(O)C(O)C1)C(=O)C=3)C
• InChI: InChI=1/C27H44O6/c1-15(2)6-7-23(31)26(5,32)22-9-11-27(33)17-12-19(28)18-13-20(29)21(30)14-24(18,3)16(17)8-10-25(22,27)4/h12,15-16,18,20-23,29-33H,6-11,13-14H2,1-5H3/t16-,18-,20+,21-,22-,23+,24+,25+,26+,27+/m0/s1

Potential Energy
Epot(MMFF94)=222.823 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 464.643 g/mol
• logS: -4.40482
• SlogP: 2.7391
• Reactive groups: 1

Topological Properties

• Globularity: 0.0747708
• Sterimol/B1: 2.8172
• Sterimol/B2: 3.98029
• Sterimol/B3: 4.75798
• Sterimol/B4: 5.53976
• Sterimol/L: 20.4378

Surface and Volume Properties

• Accessible surface: 692.949
• Positive charged surface: 483.687
• Negative charged surface: 209.262
• Volume: 455.5
• Hydrophobic surface: 423.921
• Hydrophilic surface: 269.028

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 6
• 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