PUBCHEM-ZINC06794740

MMsINC code: MMs03862434

• Type: Neutral
• Formula: C₂₃H₃₆O₄
• SMILES: O(C(=O)C)C1CC2CCC3C(C2(CC1)C)C(=O)CC1(C3CCC1C(O)C)C
• InChI: InChI=1/C23H36O4/c1-13(24)18-7-8-19-17-6-5-15-11-16(27-14(2)25)9-10-22(15,3)21(17)20(26)12-23(18,19)4/h13,15-19,21,24H,5-12H2,1-4H3/t13-,15-,16-,17+,18-,19-,21-,22-,23+/m0/s1

Potential Energy
Epot(MMFF94)=159.383 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 376.537 g/mol
• logS: -4.85046
• SlogP: 4.1368
• Reactive groups: 0

Topological Properties

• Globularity: 0.116933
• Sterimol/B1: 2.37883
• Sterimol/B2: 2.85354
• Sterimol/B3: 5.77015
• Sterimol/B4: 6.05026
• Sterimol/L: 17.7371

Surface and Volume Properties

• Accessible surface: 596.419
• Positive charged surface: 421.277
• Negative charged surface: 175.142
• Volume: 376.625
• Hydrophobic surface: 451.106
• Hydrophilic surface: 145.313

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 3
• 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