IBS-ZINC02124239

MMsINC code: MMs01790953

• Type: Neutral
• Formula: C₂₃H₃₂O₃
• SMILES: O(C(=O)CCCC)C1CCC2C3C(CCC12C)c1c(cc(O)cc1)CC3
• InChI: InChI=1/C23H32O3/c1-3-4-5-22(25)26-21-11-10-20-19-8-6-15-14-16(24)7-9-17(15)18(19)12-13-23(20,21)2/h7,9,14,18-21,24H,3-6,8,10-13H2,1-2H3/t18-,19+,20-,21-,23+/m1/s1

Potential Energy
Epot(MMFF94)=92.3167 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 356.506 g/mol
• logS: -6.06867
• SlogP: 5.35027
• Reactive groups: 1

Topological Properties

• Globularity: 0.0641536
• Sterimol/B1: 3.43136
• Sterimol/B2: 4.21101
• Sterimol/B3: 4.62535
• Sterimol/B4: 5.00179
• Sterimol/L: 20.3434

Surface and Volume Properties

• Accessible surface: 633.108
• Positive charged surface: 459.488
• Negative charged surface: 173.621
• Volume: 367.625
• Hydrophobic surface: 518.401
• Hydrophilic surface: 114.707

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 2
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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