SIAL-ZINC05273707

MMsINC code: MMs03927135

• Type: Neutral
• Formula: C₂₁H₃₀O₄
• SMILES: OC1(CCC2C3C(C4(C(=CC(=O)CC4)CC3)C)C(O)CC12C)C(=O)C
• InChI: InChI=1/C21H30O4/c1-12(22)21(25)9-7-16-15-5-4-13-10-14(23)6-8-19(13,2)18(15)17(24)11-20(16,21)3/h10,15-18,24-25H,4-9,11H2,1-3H3/t15-,16-,17-,18+,19-,20-,21-/m1/s1

Potential Energy
Epot(MMFF94)=157.442 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 346.467 g/mol
• logS: -3.14467
• SlogP: 2.8092
• Reactive groups: 1

Topological Properties

• Globularity: 0.129856
• Sterimol/B1: 2.18537
• Sterimol/B2: 3.60661
• Sterimol/B3: 3.67917
• Sterimol/B4: 6.51575
• Sterimol/L: 14.8317

Surface and Volume Properties

• Accessible surface: 523.675
• Positive charged surface: 351.555
• Negative charged surface: 172.121
• Volume: 337.625
• Hydrophobic surface: 379.335
• Hydrophilic surface: 144.34

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• 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