NCID-ZINC01699080

MMsINC code: MMs02329284

• Type: Neutral
• Formula: C₂₂H₂₁NO₇
• SMILES: OC12C(Cc3c(C1=O)c(O)c1c(ccc(C)c1O)c3C)C(N)C(=O)C(C(=O)C)C2=O
• InChI: InChI=1/C22H21NO7/c1-7-4-5-10-8(2)11-6-12-16(23)19(27)13(9(3)24)20(28)22(12,30)21(29)15(11)18(26)14(10)17(7)25/h4-5,12-13,16,25-26,30H,6,23H2,1-3H3/t12-,13-,16-,22+/m0/s1

Potential Energy
Epot(MMFF94)=137.553 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 411.41 g/mol
• logS: -4.13391
• SlogP: 0.63821
• Reactive groups: 0

Topological Properties

• Globularity: 0.0709017
• Sterimol/B1: 3.56065
• Sterimol/B2: 3.64195
• Sterimol/B3: 4.4488
• Sterimol/B4: 5.76593
• Sterimol/L: 17.2073

Surface and Volume Properties

• Accessible surface: 589.795
• Positive charged surface: 353.05
• Negative charged surface: 226.114
• Volume: 355.875
• Hydrophobic surface: 358.496
• Hydrophilic surface: 231.299

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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