NCID-ZINC05601363

MMsINC code: MMs02479357

• Type: Neutral
• Formula: C₂₀H₂₂O₅
• SMILES: O1C2C=C(CCC(Cc3oc(cc3C(O)=O)C2C(C)=C)C(C)=C)C1=O
• InChI: InChI=1/C20H22O5/c1-10(2)12-5-6-13-8-16(25-20(13)23)18(11(3)4)17-9-14(19(21)22)15(7-12)24-17/h8-9,12,16,18H,1,3,5-7H2,2,4H3,(H,21,22)/t12-,16-,18-/m1/s1

Potential Energy
Epot(MMFF94)=242.276 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 342.391 g/mol
• logS: -5.17188
• SlogP: 4.01787
• Reactive groups: 0

Topological Properties

• Globularity: 0.271271
• Sterimol/B1: 2.51064
• Sterimol/B2: 5.30263
• Sterimol/B3: 5.86715
• Sterimol/B4: 6.34795
• Sterimol/L: 12.367

Surface and Volume Properties

• Accessible surface: 512.082
• Positive charged surface: 317.411
• Negative charged surface: 194.671
• Volume: 317.375
• Hydrophobic surface: 305.616
• Hydrophilic surface: 206.466

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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