PUBCHEM-ZINC05275960

MMsINC code: MMs03230192

• Type: Neutral
• Formula: C₂₀H₂₈O₄
• SMILES: OC12C3CCC(C(=O)CO)C3(CCC1C1C(=CC(=O)CC1)CC2)C
• InChI: InChI=1/C20H28O4/c1-19-8-7-15-14-3-2-13(22)10-12(14)6-9-20(15,24)18(19)5-4-16(19)17(23)11-21/h10,14-16,18,21,24H,2-9,11H2,1H3/t14-,15+,16-,18-,19+,20-/m1/s1

Potential Energy
Epot(MMFF94)=102.385 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 332.44 g/mol
• logS: -2.50401
• SlogP: 2.4207
• Reactive groups: 1

Topological Properties

• Globularity: 0.143714
• Sterimol/B1: 2.03798
• Sterimol/B2: 4.52601
• Sterimol/B3: 4.55342
• Sterimol/B4: 5.86524
• Sterimol/L: 15.4084

Surface and Volume Properties

• Accessible surface: 523.807
• Positive charged surface: 362.907
• Negative charged surface: 160.901
• Volume: 323.25
• Hydrophobic surface: 365.852
• Hydrophilic surface: 157.955

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