NCID-ZINC04429109

MMsINC code: MMs02387276

• Type: Neutral
• Formula: C₂₁H₃₀O₅
• SMILES: OC1(CCC2C3C(C4(C(CC(=O)C=C4)CC3)C)C(O)CC12C)C(=O)CO
• InChI: InChI=1/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,12,14-16,18,22,24,26H,3-4,6,8-11H2,1-2H3/t12-,14+,15+,16+,18-,19+,20+,21+/m1/s1

Potential Energy
Epot(MMFF94)=176.024 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 362.466 g/mol
• logS: -3.11959
• SlogP: 1.6375
• Reactive groups: 1

Topological Properties

• Globularity: 0.166587
• Sterimol/B1: 2.64778
• Sterimol/B2: 4.1451
• Sterimol/B3: 5.12112
• Sterimol/B4: 5.27546
• Sterimol/L: 14.9244

Surface and Volume Properties

• Accessible surface: 532.127
• Positive charged surface: 362.852
• Negative charged surface: 169.275
• Volume: 342.125
• Hydrophobic surface: 329.59
• Hydrophilic surface: 202.537

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 8

Drug- and Lead-like Properties

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