PUBCHEM-ZINC06556213

MMsINC code: MMs03794092

• Type: Neutral
• Formula: C₂₁H₃₄O₃
• SMILES: OC1CC2CCC3C4CCC(CC(O)=O)C4(CCC3C2(CC1)C)C
• InChI: InChI=1/C21H34O3/c1-20-9-7-15(22)11-13(20)3-5-16-17-6-4-14(12-19(23)24)21(17,2)10-8-18(16)20/h13-18,22H,3-12H2,1-2H3,(H,23,24)/t13-,14+,15-,16-,17+,18-,20-,21-/m1/s1

Potential Energy
Epot(MMFF94)=116.858 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 334.5 g/mol
• logS: -6.68975
• SlogP: 4.4809
• Reactive groups: 0

Topological Properties

• Globularity: 0.11687
• Sterimol/B1: 2.04185
• Sterimol/B2: 3.34593
• Sterimol/B3: 5.20173
• Sterimol/B4: 6.10495
• Sterimol/L: 16.8274

Surface and Volume Properties

• Accessible surface: 542.136
• Positive charged surface: 399.547
• Negative charged surface: 142.589
• Volume: 342.375
• Hydrophobic surface: 373.012
• Hydrophilic surface: 169.124

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 8

Drug- and Lead-like Properties

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