NCID-ZINC05496503

MMsINC code: MMs02467880

• Type: Neutral
• Formula: C₂₀H₂₂O₇
• SMILES: O1C2C1(C)C1(O)C(=C(CC(OC(=O)\C(=C/C)\C)C3C1OC(=O)C3=C)C)C2=O
• InChI: InChI=1/C20H22O7/c1-6-8(2)17(22)25-11-7-9(3)13-14(21)16-19(5,27-16)20(13,24)15-12(11)10(4)18(23)26-15/h6,11-12,15-16,24H,4,7H2,1-3,5H3/b8-6-/t11-,12+,15-,16-,19-,20+/m0/s1

Potential Energy
Epot(MMFF94)=152.911 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 374.389 g/mol
• logS: -3.43451
• SlogP: 1.1537
• Reactive groups: 1

Topological Properties

• Globularity: 0.25708
• Sterimol/B1: 4.02543
• Sterimol/B2: 5.19274
• Sterimol/B3: 5.79186
• Sterimol/B4: 6.10558
• Sterimol/L: 13.9652

Surface and Volume Properties

• Accessible surface: 564.739
• Positive charged surface: 326.533
• Negative charged surface: 238.206
• Volume: 341
• Hydrophobic surface: 375.624
• Hydrophilic surface: 189.115

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 5
• 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