PUBCHEM-ZINC01410171

MMsINC code: MMs02801830

• Type: Neutral
• Formula: C₂₃H₃₂O₄
• SMILES: O(C(=O)C)C1CC2C(CCCC2(c2c1cc(cc2)C(C)C)C)(C(OC)=O)C
• InChI: InChI=1/C23H32O4/c1-14(2)16-8-9-18-17(12-16)19(27-15(3)24)13-20-22(18,4)10-7-11-23(20,5)21(25)26-6/h8-9,12,14,19-20H,7,10-11,13H2,1-6H3/t19-,20-,22+,23-/m0/s1

Potential Energy
Epot(MMFF94)=131.485 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 372.505 g/mol
• logS: -6.191
• SlogP: 5.1505
• Reactive groups: 0

Topological Properties

• Globularity: 0.209551
• Sterimol/B1: 2.67498
• Sterimol/B2: 3.23322
• Sterimol/B3: 6.34302
• Sterimol/B4: 8.61933
• Sterimol/L: 14.6433

Surface and Volume Properties

• Accessible surface: 621.615
• Positive charged surface: 439.74
• Negative charged surface: 181.875
• Volume: 377
• Hydrophobic surface: 510.711
• Hydrophilic surface: 110.904

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 2
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 1