NCID-ZINC05607895

MMsINC code: MMs02480186

• Type: Neutral
• Formula: C₂₁H₂₈O₄
• SMILES: OC1CC2=CCC3C4C\C(=C\C(O)=O)\C(=O)C4(CCC3C2(CC1)C)C
• InChI: InChI=1/C21H28O4/c1-20-7-5-14(22)11-13(20)3-4-15-16(20)6-8-21(2)17(15)9-12(19(21)25)10-18(23)24/h3,10,14-17,22H,4-9,11H2,1-2H3,(H,23,24)/b12-10+/t14-,15+,16-,17+,20-,21+/m0/s1

Potential Energy
Epot(MMFF94)=110.281 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 344.451 g/mol
• logS: -3.8204
• SlogP: 3.5001
• Reactive groups: 1

Topological Properties

• Globularity: 0.0979055
• Sterimol/B1: 2.17707
• Sterimol/B2: 4.09027
• Sterimol/B3: 5.2536
• Sterimol/B4: 5.60366
• Sterimol/L: 16.4783

Surface and Volume Properties

• Accessible surface: 552.603
• Positive charged surface: 367.766
• Negative charged surface: 184.837
• Volume: 335.375
• Hydrophobic surface: 331.231
• Hydrophilic surface: 221.372

Pharmacophoric Properties

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