PUBCHEM-ZINC06067502

MMsINC code: MMs03520452

• Type: Neutral
• Formula: C₂₂H₃₂O₄
• SMILES: OC1(CCC2C3C(CCC12C)C1(C(=CC(=O)CC1)CC3)C)CCC(O)=O
• InChI: InChI=1/C22H32O4/c1-20-9-5-15(23)13-14(20)3-4-16-17(20)6-10-21(2)18(16)7-11-22(21,26)12-8-19(24)25/h13,16-18,26H,3-12H2,1-2H3,(H,24,25)/t16-,17+,18+,20+,21+,22-/m1/s1

Potential Energy
Epot(MMFF94)=120.097 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 360.494 g/mol
• logS: -4.5436
• SlogP: 4.1142
• Reactive groups: 1

Topological Properties

• Globularity: 0.151545
• Sterimol/B1: 2.88258
• Sterimol/B2: 4.19739
• Sterimol/B3: 4.3275
• Sterimol/B4: 5.49445
• Sterimol/L: 16.4468

Surface and Volume Properties

• Accessible surface: 563.262
• Positive charged surface: 376.997
• Negative charged surface: 186.265
• Volume: 355.25
• Hydrophobic surface: 362.041
• Hydrophilic surface: 201.221

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• 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