NCID-ZINC04217437

MMsINC code: MMs02383296

• Type: Neutral
• Formula: C₂₁H₂₂N₂O₇
• SMILES: OC12C(CC3C(C1=O)C(=O)c1c(C3)cccc1O)C(N(C)C)C(=O)C(C(=O)N)C2=O
• InChI: InChI=1/C21H22N2O7/c1-23(2)15-10-7-9-6-8-4-3-5-11(24)12(8)16(25)13(9)18(27)21(10,30)19(28)14(17(15)26)20(22)29/h3-5,9-10,13-15,24,30H,6-7H2,1-2H3,(H2,22,29)/t9-,10-,13-,14+,15-,21-/m0/s1

Potential Energy
Epot(MMFF94)=115.352 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 414.414 g/mol
• logS: -2.95819
• SlogP: -1.13303
• Reactive groups: 0

Topological Properties

• Globularity: 0.149149
• Sterimol/B1: 2.14486
• Sterimol/B2: 3.66644
• Sterimol/B3: 4.89034
• Sterimol/B4: 8.6394
• Sterimol/L: 15.8034

Surface and Volume Properties

• Accessible surface: 586.595
• Positive charged surface: 395.082
• Negative charged surface: 191.512
• Volume: 356
• Hydrophobic surface: 336.41
• Hydrophilic surface: 250.185

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 8
• 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