NCID-ZINC05808625

MMsINC code: MMs02498659

• Type: Neutral
• Formula: C₂₂H₂₂O₁₄
• SMILES: O(CC(O)C(O)C(O)C(O)CO)c1c(O)c(O)c2c(c1O)C(=O)c1c(c(C(O)=O)c(O)cc1C)C2=O
• InChI: InChI=1/C22H22O14/c1-5-2-6(24)10(22(34)35)11-9(5)16(29)13-12(17(11)30)18(31)20(33)21(19(13)32)36-4-8(26)15(28)14(27)7(25)3-23/h2,7-8,14-15,23-28,31-33H,3-4H2,1H3,(H,34,35)/t7-,8+,14-,15-/m1/s1

Potential Energy
Epot(MMFF94)=200.13 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 510.404 g/mol
• logS: -1.9182
• SlogP: -1.89428
• Reactive groups: 0

Topological Properties

• Globularity: 0.0230904
• Sterimol/B1: 2.20472
• Sterimol/B2: 3.13584
• Sterimol/B3: 3.70361
• Sterimol/B4: 8.86429
• Sterimol/L: 21.98

Surface and Volume Properties

• Accessible surface: 727.048
• Positive charged surface: 472.366
• Negative charged surface: 254.682
• Volume: 410.75
• Hydrophobic surface: 270.436
• Hydrophilic surface: 456.612

Pharmacophoric Properties

• Hydrogen bond donors: 11
• Hydrogen bond acceptors: 14
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 3
• Oprea's lead like rule: 0