MICROSOURCE-ZINC03977885

MMsINC code: MMs02188484

• Type: Neutral
• Formula: C₂₂H₃₀O₄
• SMILES: OC1(CCC2C3C(CCC12C)C1(C(=CC(=O)CC1)C=C3)C)CCC(O)=O
• InChI: InChI=1/C22H30O4/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/h3-4,13,16-18,26H,5-12H2,1-2H3,(H,24,25)/t16-,17-,18-,20+,21+,22-/m1/s1

Potential Energy
Epot(MMFF94)=123.562 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 358.478 g/mol
• logS: -4.01898
• SlogP: 3.8902
• Reactive groups: 1

Topological Properties

• Globularity: 0.217131
• Sterimol/B1: 3.0133
• Sterimol/B2: 3.75433
• Sterimol/B3: 5.15058
• Sterimol/B4: 7.81753
• Sterimol/L: 12.7367

Surface and Volume Properties

• Accessible surface: 545.767
• Positive charged surface: 361.085
• Negative charged surface: 184.682
• Volume: 349.25
• Hydrophobic surface: 347.316
• Hydrophilic surface: 198.451

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