PUBCHEM-ZINC03927796

MMsINC code: MMs03084746

• Type: Neutral
• Formula: C₂₀H₂₈O₃
• SMILES: O=C1CCC2(C3C(C4CCC(C(O)=O)C4(CC3)C)CCC2=C1)C
• InChI: InChI=1/C20H28O3/c1-19-9-7-13(21)11-12(19)3-4-14-15-5-6-17(18(22)23)20(15,2)10-8-16(14)19/h11,14-17H,3-10H2,1-2H3,(H,22,23)/t14-,15-,16-,17+,19-,20-/m0/s1

Potential Energy
Epot(MMFF94)=116.67 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 316.441 g/mol
• logS: -5.67273
• SlogP: 4.2191
• Reactive groups: 1

Topological Properties

• Globularity: 0.147722
• Sterimol/B1: 2.6672
• Sterimol/B2: 3.47275
• Sterimol/B3: 4.75798
• Sterimol/B4: 5.06168
• Sterimol/L: 14.5537

Surface and Volume Properties

• Accessible surface: 505.149
• Positive charged surface: 339.247
• Negative charged surface: 165.902
• Volume: 313.5
• Hydrophobic surface: 355.918
• Hydrophilic surface: 149.231

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

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