NCID-ZINC04692047

MMsINC code: MMs02393680

• Type: Neutral
• Formula: C₂₁H₂₈O₃
• SMILES: O=C1C=C2CCC3C4CCC(C(=O)CO)C4(CCC3C2(C=C1)C)C
• InChI: InChI=1/C21H28O3/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(19(24)12-22)21(16,2)10-8-17(15)20/h7,9,11,15-18,22H,3-6,8,10,12H2,1-2H3/t15-,16+,17-,18-,20-,21-/m1/s1

Potential Energy
Epot(MMFF94)=114.302 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 328.452 g/mol
• logS: -6.22783
• SlogP: 3.4719
• Reactive groups: 1

Topological Properties

• Globularity: 0.165724
• Sterimol/B1: 2.01726
• Sterimol/B2: 4.2342
• Sterimol/B3: 4.63657
• Sterimol/B4: 5.75508
• Sterimol/L: 15.5244

Surface and Volume Properties

• Accessible surface: 522.923
• Positive charged surface: 347.345
• Negative charged surface: 175.579
• Volume: 329.5
• Hydrophobic surface: 361.055
• Hydrophilic surface: 161.868

Pharmacophoric Properties

• Hydrogen bond donors: 1
• 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