PUBCHEM-ZINC05228612

MMsINC code: MMs03225867

• Type: Neutral
• Formula: C₂₁H₂₆O₄
• SMILES: O=C1CC2C(C3C1(C)C(CC3=O)C(=O)C)CCC1=CC(=O)CCC12C
• InChI: InChI=1/C21H26O4/c1-11(22)15-9-17(24)19-14-5-4-12-8-13(23)6-7-20(12,2)16(14)10-18(25)21(15,19)3/h8,14-16,19H,4-7,9-10H2,1-3H3/t14-,15-,16+,19+,20+,21-/m0/s1

Potential Energy
Epot(MMFF94)=102.826 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 342.435 g/mol
• logS: -2.80121
• SlogP: 3.0815
• Reactive groups: 1

Topological Properties

• Globularity: 0.14526
• Sterimol/B1: 2.82268
• Sterimol/B2: 3.48625
• Sterimol/B3: 4.73346
• Sterimol/B4: 6.28853
• Sterimol/L: 14.9167

Surface and Volume Properties

• Accessible surface: 523.233
• Positive charged surface: 316.231
• Negative charged surface: 207.001
• Volume: 329.75
• Hydrophobic surface: 369.139
• Hydrophilic surface: 154.094

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1