NCID-ZINC04403984

MMsINC code: MMs02384993

• Type: Neutral
• Formula: C₂₂H₃₂O₃
• SMILES: O=C1CCC2(C3C(C4CCC(C(C(O)=O)C)C4(CC3)C)CCC2=C1)C
• InChI: InChI=1/C22H32O3/c1-13(20(24)25)17-6-7-18-16-5-4-14-12-15(23)8-10-21(14,2)19(16)9-11-22(17,18)3/h12-13,16-19H,4-11H2,1-3H3,(H,24,25)/t13-,16+,17-,18+,19+,21+,22-/m1/s1

Potential Energy
Epot(MMFF94)=129.831 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 344.495 g/mol
• logS: -6.70317
• SlogP: 4.8552
• Reactive groups: 1

Topological Properties

• Globularity: 0.117178
• Sterimol/B1: 3.36836
• Sterimol/B2: 4.09639
• Sterimol/B3: 4.49937
• Sterimol/B4: 5.11321
• Sterimol/L: 15.9395

Surface and Volume Properties

• Accessible surface: 540.502
• Positive charged surface: 361.696
• Negative charged surface: 178.806
• Volume: 347.375
• Hydrophobic surface: 378.305
• Hydrophilic surface: 162.197

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 7

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1