PUBCHEM-ZINC04097127

MMsINC code: MMs03090281

• Type: Neutral
• Formula: C₂₀H₂₄N₂O₈
• SMILES: Oc1c(cccc1O)C(O)NC(CCCCNC(=O)c1cccc(O)c1O)C(O)=O
• InChI: InChI=1/C20H24N2O8/c23-14-8-3-5-11(16(14)25)18(27)21-10-2-1-7-13(20(29)30)22-19(28)12-6-4-9-15(24)17(12)26/h3-6,8-9,13,19,22-26,28H,1-2,7,10H2,(H,21,27)(H,29,30)/t13-,19+/m0/s1

Potential Energy
Epot(MMFF94)=88.6605 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 420.418 g/mol
• logS: -1.89739
• SlogP: 1.2385
• Reactive groups: 0

Topological Properties

• Globularity: 0.0445137
• Sterimol/B1: 2.5103
• Sterimol/B2: 2.65077
• Sterimol/B3: 5.69528
• Sterimol/B4: 7.89184
• Sterimol/L: 21.5073

Surface and Volume Properties

• Accessible surface: 715.775
• Positive charged surface: 461.165
• Negative charged surface: 254.61
• Volume: 375.875
• Hydrophobic surface: 375.747
• Hydrophilic surface: 340.028

Pharmacophoric Properties

• Hydrogen bond donors: 9
• Hydrogen bond acceptors: 9
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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