PUBCHEM-ZINC06416323

MMsINC code: MMs03717412

• Type: Neutral
• Formula: C₂₂H₃₄O₂
• SMILES: O=C1CC2CCC3C4CCC(C(C=O)C)C4(CCC3C2(CC1)C)C
• InChI: InChI=1/C22H34O2/c1-14(13-23)18-6-7-19-17-5-4-15-12-16(24)8-10-21(15,2)20(17)9-11-22(18,19)3/h13-15,17-20H,4-12H2,1-3H3/t14-,15+,17-,18-,19+,20-,21+,22-/m1/s1

Potential Energy
Epot(MMFF94)=159.019 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 330.512 g/mol
• logS: -6.82242
• SlogP: 5.0494
• Reactive groups: 1

Topological Properties

• Globularity: 0.113454
• Sterimol/B1: 2.0031
• Sterimol/B2: 3.60676
• Sterimol/B3: 3.62154
• Sterimol/B4: 6.53912
• Sterimol/L: 15.725

Surface and Volume Properties

• Accessible surface: 532.749
• Positive charged surface: 368.353
• Negative charged surface: 164.396
• Volume: 345
• Hydrophobic surface: 395.565
• Hydrophilic surface: 137.184

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 2
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 8

Drug- and Lead-like Properties

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