PUBCHEM-ZINC05229125

MMsINC code: MMs03226001

• Type: Neutral
• Formula: C₂₃H₃₂O₄
• SMILES: O(C(=O)C)C1C2=CC(=O)CCC2(C2C(C3CCC(C(=O)C)C3(CC2)C)C1)C
• InChI: InChI=1/C23H32O4/c1-13(24)17-5-6-18-16-12-21(27-14(2)25)20-11-15(26)7-9-23(20,4)19(16)8-10-22(17,18)3/h11,16-19,21H,5-10,12H2,1-4H3/t16-,17-,18-,19-,21+,22-,23+/m1/s1

Potential Energy
Epot(MMFF94)=107.368 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 372.505 g/mol
• logS: -5.29541
• SlogP: 4.2651
• Reactive groups: 1

Topological Properties

• Globularity: 0.218951
• Sterimol/B1: 2.50388
• Sterimol/B2: 4.66594
• Sterimol/B3: 6.14536
• Sterimol/B4: 6.61148
• Sterimol/L: 14.1519

Surface and Volume Properties

• Accessible surface: 579.803
• Positive charged surface: 372.636
• Negative charged surface: 207.167
• Volume: 371.25
• Hydrophobic surface: 448.839
• Hydrophilic surface: 130.964

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