NCID-ZINC04743118

MMsINC code: MMs02399399

• Type: Neutral
• Formula: C₂₂H₃₂O₄
• SMILES: O(C(=O)C)C1CCC2C3C(CCC12C)C1(CC(=CCC1CC3)C(O)=O)C
• InChI: InChI=1/C22H32O4/c1-13(23)26-19-9-8-17-16-7-6-15-5-4-14(20(24)25)12-22(15,3)18(16)10-11-21(17,19)2/h4,15-19H,5-12H2,1-3H3,(H,24,25)/t15-,16+,17+,18+,19+,21+,22+/m1/s1

Potential Energy
Epot(MMFF94)=105.208 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 360.494 g/mol
• logS: -5.76971
• SlogP: 4.5817
• Reactive groups: 0

Topological Properties

• Globularity: 0.0884383
• Sterimol/B1: 2.81093
• Sterimol/B2: 3.77342
• Sterimol/B3: 4.15988
• Sterimol/B4: 6.64942
• Sterimol/L: 17.2687

Surface and Volume Properties

• Accessible surface: 586.976
• Positive charged surface: 409.625
• Negative charged surface: 177.351
• Volume: 358.375
• Hydrophobic surface: 419.966
• Hydrophilic surface: 167.01

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