PUBCHEM-ZINC06072058

MMsINC code: MMs03524925

• 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)=137.969 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: 0.115327
• Sterimol/B1: 2.46131
• Sterimol/B2: 4.70185
• Sterimol/B3: 5.65573
• Sterimol/B4: 8.03034
• Sterimol/L: 18.1904

Surface and Volume Properties

• Accessible surface: 674.443
• Positive charged surface: 451.798
• Negative charged surface: 210.722
• Volume: 374.75
• Hydrophobic surface: 443.803
• Hydrophilic surface: 230.64

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