NCID-ZINC00002288

MMsINC code: MMs02212811

• Type: Neutral
• Formula: C₂₂H₃₀O₃
• SMILES: O=C1C=C2CCC3C(C2(CC1C)C)C(=O)CC1(C3CCC1C(=O)C)C
• InChI: InChI=1/C22H30O3/c1-12-10-21(3)14(9-18(12)24)5-6-15-17-8-7-16(13(2)23)22(17,4)11-19(25)20(15)21/h9,12,15-17,20H,5-8,10-11H2,1-4H3/t12-,15-,16-,17-,20+,21+,22-/m0/s1

Potential Energy
Epot(MMFF94)=159.863 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 342.479 g/mol
• logS: -4.14
• SlogP: 4.1485
• Reactive groups: 1

Topological Properties

• Globularity: 0.229726
• Sterimol/B1: 2.23902
• Sterimol/B2: 3.10152
• Sterimol/B3: 5.14219
• Sterimol/B4: 7.78146
• Sterimol/L: 12.981

Surface and Volume Properties

• Accessible surface: 534.53
• Positive charged surface: 345.118
• Negative charged surface: 189.412
• Volume: 346.25
• Hydrophobic surface: 404.26
• Hydrophilic surface: 130.27

Pharmacophoric Properties

• Hydrogen bond donors: 0
• 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