FDA-ZINC03830739

MMsINC code: MMs01726658

• Type: Neutral
• Formula: C₂₃H₃₆O₃
• SMILES: O(C(=O)CC)C1CCC2C3C(CCC12C)C1(CC(C)C(=O)CC1CC3)C
• InChI: InChI=1/C23H36O3/c1-5-21(25)26-20-9-8-17-16-7-6-15-12-19(24)14(2)13-23(15,4)18(16)10-11-22(17,20)3/h14-18,20H,5-13H2,1-4H3/t14-,15-,16+,17-,18+,20-,22-,23-/m0/s1

Potential Energy
Epot(MMFF94)=148.368 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 360.538 g/mol
• logS: -5.56822
• SlogP: 5.166
• Reactive groups: 1

Topological Properties

• Globularity: 0.0802653
• Sterimol/B1: 3.31702
• Sterimol/B2: 3.4673
• Sterimol/B3: 3.91037
• Sterimol/B4: 6.12226
• Sterimol/L: 17.6999

Surface and Volume Properties

• Accessible surface: 599.302
• Positive charged surface: 429.201
• Negative charged surface: 170.101
• Volume: 371.625
• Hydrophobic surface: 466.837
• Hydrophilic surface: 132.465

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 2
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 8

Drug- and Lead-like Properties

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