MAYBRIDGE-ZINC04369489

MMsINC code: MMs02171909

• Type: Neutral
• Formula: C₂₁H₃₂O₂
• SMILES: OC1(CCC2C3C(CCC12C)C1(CC(C)C(=O)C=C1CC3)C)C
• InChI: InChI=1/C21H32O2/c1-13-12-19(2)14(11-18(13)22)5-6-15-16(19)7-9-20(3)17(15)8-10-21(20,4)23/h11,13,15-17,23H,5-10,12H2,1-4H3/t13-,15-,16-,17-,19-,20-,21+/m1/s1

Potential Energy
Epot(MMFF94)=145.47 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 316.485 g/mol
• logS: -4.99305
• SlogP: 4.5153
• Reactive groups: 1

Topological Properties

• Globularity: 0.13311
• Sterimol/B1: 2.30241
• Sterimol/B2: 3.25228
• Sterimol/B3: 4.07747
• Sterimol/B4: 6.19311
• Sterimol/L: 14.9451

Surface and Volume Properties

• Accessible surface: 512.819
• Positive charged surface: 368.834
• Negative charged surface: 143.986
• Volume: 328
• Hydrophobic surface: 384.312
• Hydrophilic surface: 128.507

Pharmacophoric Properties

• Hydrogen bond donors: 1
• 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