PUBCHEM-ZINC04655316

MMsINC code: MMs03147650

• Type: Neutral
• Formula: C₂₁H₃₀O₃
• SMILES: OC1CC2C(C3CCC(C(=O)C)C13C)CCC1=CC(=O)CCC12C
• InChI: InChI=1/C21H30O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-20(13,2)18(15)11-19(24)21(16,17)3/h10,15-19,24H,4-9,11H2,1-3H3/t15-,16+,17+,18-,19-,20-,21-/m1/s1

Potential Energy
Epot(MMFF94)=125.083 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 330.468 g/mol
• logS: -4.04404
• SlogP: 3.6943
• Reactive groups: 1

Topological Properties

• Globularity: 0.148385
• Sterimol/B1: 3.34885
• Sterimol/B2: 3.75366
• Sterimol/B3: 4.72739
• Sterimol/B4: 5.59805
• Sterimol/L: 14.9599

Surface and Volume Properties

• Accessible surface: 526.1
• Positive charged surface: 356.792
• Negative charged surface: 169.308
• Volume: 331.5
• Hydrophobic surface: 392.42
• Hydrophilic surface: 133.68

Pharmacophoric Properties

• Hydrogen bond donors: 1
• 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