PUBCHEM-ZINC05831549

MMsINC code: MMs03405871

• Type: Neutral
• Formula: C₂₀H₂₄O₇
• SMILES: O1C2C34OC3C(OC4=O)C\C(=C\C(=O)\C=C(/C)\C1(O)C(O)C(C2)C(C)=C)\C
• InChI: InChI=1/C20H24O7/c1-9(2)13-8-15-19-17(27-19)14(25-18(19)23)6-10(3)5-12(21)7-11(4)20(24,26-15)16(13)22/h5,7,13-17,22,24H,1,6,8H2,2-4H3/b10-5-,11-7+/t13-,14-,15+,16-,17-,19-,20-/m1/s1

Potential Energy
Epot(MMFF94)=103.543 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 376.405 g/mol
• logS: -3.20082
• SlogP: 0.9455
• Reactive groups: 1

Topological Properties

• Globularity: 0.159812
• Sterimol/B1: 3.20807
• Sterimol/B2: 4.63303
• Sterimol/B3: 5.34048
• Sterimol/B4: 5.72166
• Sterimol/L: 14.8093

Surface and Volume Properties

• Accessible surface: 548.863
• Positive charged surface: 326.661
• Negative charged surface: 222.201
• Volume: 348.375
• Hydrophobic surface: 348.122
• Hydrophilic surface: 200.741

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 6
• 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