PUBCHEM-ZINC05758772

MMsINC code: MMs03373015

• Type: Neutral
• Formula: C₂₇H₄₄O₄
• SMILES: OC12C=3C(CCC1(C)C(CC2)C(CCCC(C)C)C)C1(C(CC(O)C(O)C1)C(=O)C=3)C
• InChI: InChI=1/C27H44O4/c1-16(2)7-6-8-17(3)18-10-12-27(31)20-13-22(28)21-14-23(29)24(30)15-25(21,4)19(20)9-11-26(18,27)5/h13,16-19,21,23-24,29-31H,6-12,14-15H2,1-5H3/t17-,18+,19+,21+,23-,24+,25-,26-,27-/m1/s1

Potential Energy
Epot(MMFF94)=187.294 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 432.645 g/mol
• logS: -6.65525
• SlogP: 4.6534
• Reactive groups: 1

Topological Properties

• Globularity: 0.114397
• Sterimol/B1: 2.7337
• Sterimol/B2: 3.66252
• Sterimol/B3: 4.69626
• Sterimol/B4: 9.1342
• Sterimol/L: 16.8193

Surface and Volume Properties

• Accessible surface: 681.61
• Positive charged surface: 490.483
• Negative charged surface: 191.126
• Volume: 442.625
• Hydrophobic surface: 452.147
• Hydrophilic surface: 229.463

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• 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