NCID-ZINC04900256

MMsINC code: MMs02414825

• Type: Neutral
• Formula: C₂₁H₂₈O₄
• SMILES: OC1C2C3C(C4(C(=CC(=O)CC4)CC3)C)C(=O)CC2(C)C(C1)C(=O)C
• InChI: InChI=1/C21H28O4/c1-11(22)15-9-16(24)18-14-5-4-12-8-13(23)6-7-20(12,2)19(14)17(25)10-21(15,18)3/h8,14-16,18-19,24H,4-7,9-10H2,1-3H3/t14-,15-,16+,18-,19+,20-,21-/m1/s1

Potential Energy
Epot(MMFF94)=119.354 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 344.451 g/mol
• logS: -2.90702
• SlogP: 2.8733
• Reactive groups: 1

Topological Properties

• Globularity: 0.14894
• Sterimol/B1: 2.13673
• Sterimol/B2: 3.56262
• Sterimol/B3: 4.32992
• Sterimol/B4: 7.43081
• Sterimol/L: 14.0539

Surface and Volume Properties

• Accessible surface: 529.216
• Positive charged surface: 337.98
• Negative charged surface: 191.237
• Volume: 333.25
• Hydrophobic surface: 361.6
• Hydrophilic surface: 167.616

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 7

Drug- and Lead-like Properties

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