PUBCHEM-ZINC06468628

MMsINC code: MMs03750254

• Type: Neutral
• Formula: C₂₁H₂₉ClO₂
• SMILES: ClC#CC1(O)CCC2C3C(CCC12C)C1(C(CC(O)CC1)=CC3)C
• InChI: InChI=1/C21H29ClO2/c1-19-8-5-15(23)13-14(19)3-4-16-17(19)6-9-20(2)18(16)7-10-21(20,24)11-12-22/h3,15-18,23-24H,4-10,13H2,1-2H3/t15-,16-,17+,18-,19-,20-,21+/m1/s1

Potential Energy
Epot(MMFF94)=134.477 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 348.914 g/mol
• logS: -5.36621
• SlogP: 4.24091
• Reactive groups: 0

Topological Properties

• Globularity: 0.175047
• Sterimol/B1: 2.33029
• Sterimol/B2: 4.10543
• Sterimol/B3: 5.41378
• Sterimol/B4: 6.6428
• Sterimol/L: 14.2524

Surface and Volume Properties

• Accessible surface: 549.532
• Positive charged surface: 360.948
• Negative charged surface: 188.583
• Volume: 341
• Hydrophobic surface: 434.912
• Hydrophilic surface: 114.62

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• 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