NCID-ZINC05554076

MMsINC code: MMs02475034

• Type: Neutral
• Formula: C₂₀H₃₂O₃
• SMILES: O=C1C=C(C)C2(C(C1)C(CCC(CC(O)=O)C)(C)C(CC2)C)C
• InChI: InChI=1/C20H32O3/c1-13(10-18(22)23)6-8-19(4)14(2)7-9-20(5)15(3)11-16(21)12-17(19)20/h11,13-14,17H,6-10,12H2,1-5H3,(H,22,23)/t13-,14+,17-,19+,20+/m1/s1

Potential Energy
Epot(MMFF94)=107.411 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 320.473 g/mol
• logS: -6.19026
• SlogP: 4.8552
• Reactive groups: 1

Topological Properties

• Globularity: 0.143633
• Sterimol/B1: 2.42268
• Sterimol/B2: 2.99233
• Sterimol/B3: 5.28608
• Sterimol/B4: 7.46896
• Sterimol/L: 16.6295

Surface and Volume Properties

• Accessible surface: 543.023
• Positive charged surface: 347.928
• Negative charged surface: 195.095
• Volume: 336.375
• Hydrophobic surface: 346.686
• Hydrophilic surface: 196.337

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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