PUBCHEM-ZINC05167241

MMsINC code: MMs03219484

• Type: Neutral
• Formula: C₂₁H₂₈O₃
• SMILES: OC1(CCC2C3C(=CCC12C)C1(C(=CC(=O)CC1)CC3)C)C(=O)C
• InChI: InChI=1/C21H28O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h7,12,16,18,24H,4-6,8-11H2,1-3H3/t16-,18+,19+,20+,21+/m1/s1

Potential Energy
Epot(MMFF94)=108.982 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 328.452 g/mol
• logS: -3.77349
• SlogP: 3.7585
• Reactive groups: 1

Topological Properties

• Globularity: 0.133064
• Sterimol/B1: 2.13758
• Sterimol/B2: 3.61653
• Sterimol/B3: 3.81158
• Sterimol/B4: 6.68784
• Sterimol/L: 14.702

Surface and Volume Properties

• Accessible surface: 526.339
• Positive charged surface: 343.436
• Negative charged surface: 182.902
• Volume: 327.75
• Hydrophobic surface: 391.114
• Hydrophilic surface: 135.225

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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