PUBCHEM-ZINC06565081

MMsINC code: MMs03799776

• Type: Neutral
• Formula: C₂₂H₃₂O₃
• SMILES: OC1CC2=CCC3C4CCC(C(=O)CC=O)C4(CCC3C2(CC1)C)C
• InChI: InChI=1/C22H32O3/c1-21-10-7-15(24)13-14(21)3-4-16-17-5-6-19(20(25)9-12-23)22(17,2)11-8-18(16)21/h3,12,15-19,24H,4-11,13H2,1-2H3/t15-,16+,17-,18+,19+,21-,22+/m0/s1

Potential Energy
Epot(MMFF94)=139.183 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 344.495 g/mol
• logS: -5.07537
• SlogP: 4.0844
• Reactive groups: 1

Topological Properties

• Globularity: 0.131247
• Sterimol/B1: 2.23449
• Sterimol/B2: 3.66702
• Sterimol/B3: 5.27827
• Sterimol/B4: 5.90703
• Sterimol/L: 16.1641

Surface and Volume Properties

• Accessible surface: 546.53
• Positive charged surface: 394.553
• Negative charged surface: 151.977
• Volume: 350.5
• Hydrophobic surface: 387.106
• Hydrophilic surface: 159.424

Pharmacophoric Properties

• Hydrogen bond donors: 1
• 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