PUBCHEM-ZINC03871668

MMsINC code: MMs03080631

• Type: Neutral
• Formula: C₂₂H₂₉ClO₅
• SMILES: ClC12C(C3CC(C)C(O)(C(=O)CO)C3(CC1O)C)CCC1=CC(=O)C=CC12C
• InChI: InChI=1/C22H29ClO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15-,16+,17+,19-,20-,21+,22+/m0/s1

Potential Energy
Epot(MMFF94)=275.941 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 408.922 g/mol
• logS: -3.62072
• SlogP: 2.5849
• Reactive groups: 1

Topological Properties

• Globularity: 0.350387
• Sterimol/B1: 2.23277
• Sterimol/B2: 4.77503
• Sterimol/B3: 4.81134
• Sterimol/B4: 7.8829
• Sterimol/L: 13.2755

Surface and Volume Properties

• Accessible surface: 549.807
• Positive charged surface: 345.225
• Negative charged surface: 204.582
• Volume: 366
• Hydrophobic surface: 302.692
• Hydrophilic surface: 247.115

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• 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: 0
• Oprea's lead like rule: 1