SPECS-ZINC04104727

MMsINC code: MMs03936950

• Type: Neutral
• Formula: C₂₀H₃₆O₃
• SMILES: OC1(CC(O)C2C(CCCC2(C)C)(C)C1CCC(O)(C=C)C)C
• InChI: InChI=1/C20H36O3/c1-7-18(4,22)12-9-15-19(5)11-8-10-17(2,3)16(19)14(21)13-20(15,6)23/h7,14-16,21-23H,1,8-13H2,2-6H3/t14-,15-,16-,18+,19+,20+/m0/s1

Potential Energy
Epot(MMFF94)=191.271 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 324.505 g/mol
• logS: -4.55864
• SlogP: 3.668
• Reactive groups: 0

Topological Properties

• Globularity: 0.387988
• Sterimol/B1: 2.39231
• Sterimol/B2: 3.06014
• Sterimol/B3: 6.23205
• Sterimol/B4: 8.22863
• Sterimol/L: 11.8789

Surface and Volume Properties

• Accessible surface: 518.623
• Positive charged surface: 364.655
• Negative charged surface: 153.967
• Volume: 343
• Hydrophobic surface: 328.423
• Hydrophilic surface: 190.2

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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