NCID-ZINC05664612

MMsINC code: MMs02485272

• Type: Neutral
• Formula: C₂₀H₂₆O₅
• SMILES: O1CC(=CC1=O)CCC1(C2C3(C(=CCC2)C(OC3)=O)CC(O)C1C)C
• InChI: InChI=1/C20H26O5/c1-12-15(21)9-20-11-25-18(23)14(20)4-3-5-16(20)19(12,2)7-6-13-8-17(22)24-10-13/h4,8,12,15-16,21H,3,5-7,9-11H2,1-2H3/t12-,15+,16-,19+,20-/m1/s1

Potential Energy
Epot(MMFF94)=122.213 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 346.423 g/mol
• logS: -3.84248
• SlogP: 2.5364
• Reactive groups: 0

Topological Properties

• Globularity: 0.180119
• Sterimol/B1: 2.28593
• Sterimol/B2: 3.89757
• Sterimol/B3: 4.01289
• Sterimol/B4: 8.57335
• Sterimol/L: 14.7862

Surface and Volume Properties

• Accessible surface: 533.933
• Positive charged surface: 325.386
• Negative charged surface: 208.547
• Volume: 328
• Hydrophobic surface: 288.384
• Hydrophilic surface: 245.549

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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