PUBCHEM-ZINC04096787

MMsINC code: MMs03090103

• Type: Neutral
• Formula: C₂₁H₃₄O₄
• SMILES: OC1CC2CCC3C(C2(CC1)C)C(=O)CC1(C3CCC1C(O)CO)C
• InChI: InChI=1/C21H34O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h12-16,18-19,22-23,25H,3-11H2,1-2H3/t12-,13-,14+,15-,16-,18-,19-,20-,21-/m1/s1

Potential Energy
Epot(MMFF94)=169.982 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 350.499 g/mol
• logS: -3.70264
• SlogP: 2.5384
• Reactive groups: 0

Topological Properties

• Globularity: 0.142461
• Sterimol/B1: 2.56767
• Sterimol/B2: 4.11426
• Sterimol/B3: 4.43147
• Sterimol/B4: 5.46223
• Sterimol/L: 15.7744

Surface and Volume Properties

• Accessible surface: 547.969
• Positive charged surface: 408.588
• Negative charged surface: 139.381
• Volume: 348.75
• Hydrophobic surface: 363.142
• Hydrophilic surface: 184.827

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 9

Drug- and Lead-like Properties

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