NCID-ZINC05492447

MMsINC code: MMs02465944

• Type: Neutral
• Formula: C₂₂H₃₂O₅
• SMILES: O1C2(CCC13C=COC3)C(C)C(=O)CC1C(C)(C)C(OC(=O)C)CCC12C
• InChI: InChI=1/C22H32O5/c1-14-16(24)12-17-19(3,4)18(26-15(2)23)6-7-20(17,5)22(14)9-8-21(27-22)10-11-25-13-21/h10-11,14,17-18H,6-9,12-13H2,1-5H3/t14-,17+,18-,20+,21+,22-/m1/s1

Potential Energy
Epot(MMFF94)=144.993 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 376.493 g/mol
• logS: -3.10128
• SlogP: 3.8014
• Reactive groups: 0

Topological Properties

• Globularity: 0.277456
• Sterimol/B1: 2.95966
• Sterimol/B2: 3.43623
• Sterimol/B3: 4.94153
• Sterimol/B4: 7.85412
• Sterimol/L: 11.9068

Surface and Volume Properties

• Accessible surface: 559.412
• Positive charged surface: 341.978
• Negative charged surface: 217.435
• Volume: 369
• Hydrophobic surface: 406.009
• Hydrophilic surface: 153.403

Pharmacophoric Properties

• Hydrogen bond donors: 0
• 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