NCID-ZINC05439141

MMsINC code: MMs02462729

• Type: Neutral
• Formula: C₂₀H₃₂O₃
• SMILES: OC12CC3(C(=CC(O)C1(CCCC2=C)C)C(O)(CC3)C(C)C)C
• InChI: InChI=1/C20H32O3/c1-13(2)19(22)10-9-17(4)12-20(23)14(3)7-6-8-18(20,5)16(21)11-15(17)19/h11,13,16,21-23H,3,6-10,12H2,1-2,4-5H3/t16-,17+,18-,19-,20+/m0/s1

Potential Energy
Epot(MMFF94)=148.831 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 320.473 g/mol
• logS: -2.93544
• SlogP: 3.3421
• Reactive groups: 0

Topological Properties

• Globularity: 0.28618
• Sterimol/B1: 3.47265
• Sterimol/B2: 4.52322
• Sterimol/B3: 4.93491
• Sterimol/B4: 4.94517
• Sterimol/L: 11.9806

Surface and Volume Properties

• Accessible surface: 500.982
• Positive charged surface: 356.763
• Negative charged surface: 144.219
• Volume: 327.75
• Hydrophobic surface: 325.012
• Hydrophilic surface: 175.97

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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