NCID-ZINC04726719

MMsINC code: MMs02398633

• Type: Neutral
• Formula: C₂₀H₃₀O₄
• SMILES: OC12C(CC(=O)C(=C1)C(C)C)C1(C(CC2)C(CCC1)(C(O)=O)C)C
• InChI: InChI=1/C20H30O4/c1-12(2)13-11-20(24)9-6-15-18(3,16(20)10-14(13)21)7-5-8-19(15,4)17(22)23/h11-12,15-16,24H,5-10H2,1-4H3,(H,22,23)/t15-,16-,18-,19+,20-/m0/s1

Potential Energy
Epot(MMFF94)=96.2402 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 334.456 g/mol
• logS: -3.93505
• SlogP: 3.58
• Reactive groups: 1

Topological Properties

• Globularity: 0.141439
• Sterimol/B1: 2.96338
• Sterimol/B2: 3.9162
• Sterimol/B3: 4.54539
• Sterimol/B4: 4.67456
• Sterimol/L: 14.6172

Surface and Volume Properties

• Accessible surface: 534.357
• Positive charged surface: 372.102
• Negative charged surface: 162.254
• Volume: 331.875
• Hydrophobic surface: 335.649
• Hydrophilic surface: 198.708

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• 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