PUBCHEM-ZINC05735869

MMsINC code: MMs03365770

• Type: Neutral
• Formula: C₂₂H₂₉ClO₃
• SMILES: ClC=1C2=CC(=O)CCC2(C2C(C3CC(C)C(O)(C(=O)C)C3(CC2)C)C=1)C
• InChI: InChI=1/C22H29ClO3/c1-12-9-17-15-11-19(23)18-10-14(25)5-7-20(18,3)16(15)6-8-21(17,4)22(12,26)13(2)24/h10-12,15-17,26H,5-9H2,1-4H3/t12-,15-,16-,17-,20-,21+,22-/m1/s1

Potential Energy
Epot(MMFF94)=159.867 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 376.924 g/mol
• logS: -4.68386
• SlogP: 4.5358
• Reactive groups: 1

Topological Properties

• Globularity: 0.26571
• Sterimol/B1: 2.46294
• Sterimol/B2: 3.82854
• Sterimol/B3: 5.78457
• Sterimol/B4: 6.09175
• Sterimol/L: 12.9929

Surface and Volume Properties

• Accessible surface: 533.087
• Positive charged surface: 331.743
• Negative charged surface: 201.345
• Volume: 357.75
• Hydrophobic surface: 408.431
• Hydrophilic surface: 124.656

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