MICROSOURCE-ZINC03977886

MMsINC code: MMs02188486

• 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+/m0/s1

Potential Energy
Epot(MMFF94)=120.211 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: 0.259581
• Sterimol/B1: 2.74998
• Sterimol/B2: 3.89076
• Sterimol/B3: 5.46716
• Sterimol/B4: 7.39765
• Sterimol/L: 12.2218

Surface and Volume Properties

• Accessible surface: 560.844
• Positive charged surface: 369.633
• Negative charged surface: 191.211
• Volume: 351.125
• Hydrophobic surface: 352.319
• Hydrophilic surface: 208.525

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