PUBCHEM-ZINC05167188

MMsINC code: MMs03219441

• Type: Neutral
• Formula: C₂₁H₃₀O₄
• SMILES: OC12C3C(C4(C(=CC(=O)CC4)CC3)C)C(O)CC1(C)C(CC2)C(=O)C
• InChI: InChI=1/C21H30O4/c1-12(22)15-7-9-21(25)16-5-4-13-10-14(23)6-8-19(13,2)18(16)17(24)11-20(15,21)3/h10,15-18,24-25H,4-9,11H2,1-3H3/t15-,16-,17-,18-,19+,20-,21-/m1/s1

Potential Energy
Epot(MMFF94)=133.592 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 346.467 g/mol
• logS: -2.51137
• SlogP: 2.8092
• Reactive groups: 1

Topological Properties

• Globularity: 0.133991
• Sterimol/B1: 2.83099
• Sterimol/B2: 3.62379
• Sterimol/B3: 3.74879
• Sterimol/B4: 6.53158
• Sterimol/L: 15.0841

Surface and Volume Properties

• Accessible surface: 525.778
• Positive charged surface: 348.949
• Negative charged surface: 176.829
• Volume: 336.75
• Hydrophobic surface: 370.21
• Hydrophilic surface: 155.568

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