NCID-ZINC05574676

MMsINC code: MMs02477122

• Type: Neutral
• Formula: C₂₀H₃₀O₄
• SMILES: O1C2C(CC(O)C(O)(CC\C=C(/CC\C=C(/C2)\C)\C)C)C(=C)C1=O
• InChI: InChI=1/C20H30O4/c1-13-7-5-8-14(2)11-17-16(15(3)19(22)24-17)12-18(21)20(4,23)10-6-9-13/h8-9,16-18,21,23H,3,5-7,10-12H2,1-2,4H3/b13-9+,14-8+/t16-,17+,18-,20-/m0/s1

Potential Energy
Epot(MMFF94)=170.969 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 334.456 g/mol
• logS: -2.71138
• SlogP: 3.4429
• Reactive groups: 0

Topological Properties

• Globularity: 0.314543
• Sterimol/B1: 3.22141
• Sterimol/B2: 4.24898
• Sterimol/B3: 5.47568
• Sterimol/B4: 6.35591
• Sterimol/L: 12.7714

Surface and Volume Properties

• Accessible surface: 509.387
• Positive charged surface: 328.364
• Negative charged surface: 181.023
• Volume: 338.875
• Hydrophobic surface: 373.279
• Hydrophilic surface: 136.108

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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