AURORAFEINCHEMIE-ZINC03843592

MMsINC code: MMs00456709

• 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)=131.875 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: 0.152762
• Sterimol/B1: 2.51294
• Sterimol/B2: 2.85497
• Sterimol/B3: 5.04794
• Sterimol/B4: 5.98642
• Sterimol/L: 15.7229

Surface and Volume Properties

• Accessible surface: 548.172
• Positive charged surface: 358.581
• Negative charged surface: 189.59
• Volume: 339.75
• Hydrophobic surface: 431.548
• Hydrophilic surface: 116.624

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