PUBCHEM-ZINC04831280

MMsINC code: MMs03177072

• Type: Neutral
• Formula: C₂₁H₃₀O₄
• SMILES: OC12C3C(CCC1(C)C(CC2)C(=O)CO)C1(C(=CC(=O)CC1)CC3)C
• InChI: InChI=1/C21H30O4/c1-19-8-5-14(23)11-13(19)3-4-16-15(19)6-9-20(2)17(18(24)12-22)7-10-21(16,20)25/h11,15-17,22,25H,3-10,12H2,1-2H3/t15-,16-,17+,19+,20-,21-/m0/s1

Potential Energy
Epot(MMFF94)=165.045 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 346.467 g/mol
• logS: -3.33268
• SlogP: 2.8108
• Reactive groups: 1

Topological Properties

• Globularity: 0.209165
• Sterimol/B1: 2.85591
• Sterimol/B2: 3.18114
• Sterimol/B3: 5.44375
• Sterimol/B4: 5.72767
• Sterimol/L: 14.717

Surface and Volume Properties

• Accessible surface: 540.698
• Positive charged surface: 380.963
• Negative charged surface: 159.735
• Volume: 338.75
• Hydrophobic surface: 381.344
• Hydrophilic surface: 159.354

Pharmacophoric Properties

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