PUBCHEM-ZINC06563161

MMsINC code: MMs03797164

• Type: Neutral
• Formula: C₂₂H₃₂O₃
• SMILES: O=C1C2C(C3CCC(C(=O)C)C3(C1)C)(CCC1CC(=O)CCC12C)C
• InChI: InChI=1/C22H32O3/c1-13(23)16-5-6-18-21(3)9-7-14-11-15(24)8-10-20(14,2)19(21)17(25)12-22(16,18)4/h14,16,18-19H,5-12H2,1-4H3/t14-,16+,18-,19-,20-,21+,22+/m0/s1

Potential Energy
Epot(MMFF94)=176.656 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 344.495 g/mol
• logS: -4.53599
• SlogP: 4.3725
• Reactive groups: 0

Topological Properties

• Globularity: 0.152794
• Sterimol/B1: 2.20261
• Sterimol/B2: 3.77833
• Sterimol/B3: 4.14275
• Sterimol/B4: 6.43429
• Sterimol/L: 14.9831

Surface and Volume Properties

• Accessible surface: 524.017
• Positive charged surface: 342.759
• Negative charged surface: 181.257
• Volume: 345
• Hydrophobic surface: 393.911
• Hydrophilic surface: 130.106

Pharmacophoric Properties

• Hydrogen bond donors: 0
• 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