NCID-ZINC04691929

MMsINC code: MMs02393561

• Type: Neutral
• Formula: C₂₂H₃₂O₂
• SMILES: O=C1C=C2CCC3C4CCC(C(=O)C)C4(CCC3C2(CC1C)C)C
• InChI: InChI=1/C22H32O2/c1-13-12-22(4)15(11-20(13)24)5-6-16-18-8-7-17(14(2)23)21(18,3)10-9-19(16)22/h11,13,16-19H,5-10,12H2,1-4H3/t13-,16+,17-,18+,19+,21-,22+/m1/s1

Potential Energy
Epot(MMFF94)=116.902 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 328.496 g/mol
• logS: -6.21737
• SlogP: 4.9695
• Reactive groups: 1

Topological Properties

• Globularity: 0.106895
• Sterimol/B1: 2.43876
• Sterimol/B2: 2.94227
• Sterimol/B3: 4.24779
• Sterimol/B4: 7.03293
• Sterimol/L: 15.1642

Surface and Volume Properties

• Accessible surface: 537.757
• Positive charged surface: 366.636
• Negative charged surface: 171.12
• Volume: 342.5
• Hydrophobic surface: 425.618
• Hydrophilic surface: 112.139

Pharmacophoric Properties

• Hydrogen bond donors: 0
• 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