NCID-ZINC04430661

MMsINC code: MMs02388335

• Type: Neutral
• Formula: C₂₅H₂₈N₂O₈
• SMILES: OC12C(CC(=O)C(C(=O)NCN3CCCC3)C1=O)CC1C(C2=O)C(=O)c2c(cccc2O)C1(O)C
• InChI: InChI=1/C25H28N2O8/c1-24(34)13-5-4-6-15(28)17(13)20(30)18-14(24)9-12-10-16(29)19(22(32)25(12,35)21(18)31)23(33)26-11-27-7-2-3-8-27/h4-6,12,14,18-19,28,34-35H,2-3,7-11H2,1H3,(H,26,33)/t12-,14-,18-,19+,24+,25-/m1/s1

Potential Energy
Epot(MMFF94)=100.704 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 484.505 g/mol
• logS: -2.74175
• SlogP: -0.0124
• Reactive groups: 0

Topological Properties

• Globularity: 0.128247
• Sterimol/B1: 2.11818
• Sterimol/B2: 3.9947
• Sterimol/B3: 7.07298
• Sterimol/B4: 7.35141
• Sterimol/L: 17.3219

Surface and Volume Properties

• Accessible surface: 687.954
• Positive charged surface: 469.452
• Negative charged surface: 218.503
• Volume: 425
• Hydrophobic surface: 430.009
• Hydrophilic surface: 257.945

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 9
• 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: 0