PUBCHEM-ZINC05920313

MMsINC code: MMs03443745

• Type: Neutral
• Formula: C₂₄H₃₆O₃
• SMILES: O=C1CCC2(C(=C1)CCC1(C)C3(CCC(C(=O)CO)C3(CCC12C)C)C)C
• InChI: InChI=1/C24H36O3/c1-20-9-7-17(26)14-16(20)6-10-24(5)22(3)11-8-18(19(27)15-25)21(22,2)12-13-23(20,24)4/h14,18,25H,6-13,15H2,1-5H3/t18-,20-,21+,22-,23+,24-/m1/s1

Potential Energy
Epot(MMFF94)=248.894 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 372.549 g/mol
• logS: -7.35136
• SlogP: 4.8662
• Reactive groups: 1

Topological Properties

• Globularity: 0.204084
• Sterimol/B1: 2.12803
• Sterimol/B2: 4.12948
• Sterimol/B3: 5.26293
• Sterimol/B4: 5.87939
• Sterimol/L: 15.7681

Surface and Volume Properties

• Accessible surface: 548.543
• Positive charged surface: 364.852
• Negative charged surface: 183.691
• Volume: 374.5
• Hydrophobic surface: 370.563
• Hydrophilic surface: 177.98

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

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