FDA-ZINC03830740

MMsINC code: MMs01726659

• 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)=127.352 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: 0.251202
• Sterimol/B1: 2.50249
• Sterimol/B2: 3.62437
• Sterimol/B3: 4.9009
• Sterimol/B4: 9.12869
• Sterimol/L: 12.7093

Surface and Volume Properties

• Accessible surface: 584.346
• Positive charged surface: 412.673
• Negative charged surface: 171.673
• Volume: 373.125
• Hydrophobic surface: 452.347
• Hydrophilic surface: 131.999

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