PUBCHEM-ZINC06072053

MMsINC code: MMs03524920

• Type: Neutral
• Formula: C₂₁H₂₄N₂O₇
• SMILES: O1C(C)C(O)C(O)C(O)C1OC(C(=O)c1ncc(c2c1[nH]c1c2cccc1)C)CO
• InChI: InChI=1/C21H24N2O7/c1-9-7-22-16(15-14(9)11-5-3-4-6-12(11)23-15)18(26)13(8-24)30-21-20(28)19(27)17(25)10(2)29-21/h3-7,10,13,17,19-21,23-25,27-28H,8H2,1-2H3/t10-,13+,17+,19+,20+,21+/m0/s1

Potential Energy
Epot(MMFF94)=139.577 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 416.43 g/mol
• logS: -2.71352
• SlogP: 0.41222
• Reactive groups: 0

Topological Properties

• Globularity: 0.057438
• Sterimol/B1: 2.51098
• Sterimol/B2: 2.93802
• Sterimol/B3: 5.84988
• Sterimol/B4: 7.84542
• Sterimol/L: 18.352

Surface and Volume Properties

• Accessible surface: 666.785
• Positive charged surface: 448.81
• Negative charged surface: 206.052
• Volume: 375.125
• Hydrophobic surface: 441.155
• Hydrophilic surface: 225.63

Pharmacophoric Properties

• Hydrogen bond donors: 5
• 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