NCID-ZINC04416243

MMsINC code: MMs02386093

• Type: Neutral
• Formula: C₂₁H₃₀O₃
• SMILES: OC1C2C(C3CC\C(=C\CO)\C3(C1)C)CCC1=CC(=O)CCC12C
• InChI: InChI=1/C21H30O3/c1-20-9-7-15(23)11-14(20)3-5-16-17-6-4-13(8-10-22)21(17,2)12-18(24)19(16)20/h8,11,16-19,22,24H,3-7,9-10,12H2,1-2H3/b13-8-/t16-,17-,18-,19+,20-,21+/m0/s1

Potential Energy
Epot(MMFF94)=154.79 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 330.468 g/mol
• logS: -3.93547
• SlogP: 3.4078
• Reactive groups: 1

Topological Properties

• Globularity: 0.12279
• Sterimol/B1: 1.99495
• Sterimol/B2: 3.72909
• Sterimol/B3: 4.93269
• Sterimol/B4: 5.57592
• Sterimol/L: 14.9918

Surface and Volume Properties

• Accessible surface: 526.496
• Positive charged surface: 373.123
• Negative charged surface: 153.373
• Volume: 330.125
• Hydrophobic surface: 360.993
• Hydrophilic surface: 165.503

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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