NCID-ZINC05028462

MMsINC code: MMs02429655

• Type: Neutral
• Formula: C₂₄H₂₇N₃O₈
• SMILES: O(Cc1ccccc1)C(=O)CCC(NC(OCc1ccccc1)=O)C(=O)NCC(=O)NCC(O)=O
• InChI: InChI=1/C24H27N3O8/c28-20(25-14-21(29)30)13-26-23(32)19(27-24(33)35-16-18-9-5-2-6-10-18)11-12-22(31)34-15-17-7-3-1-4-8-17/h1-10,19H,11-16H2,(H,25,28)(H,26,32)(H,27,33)(H,29,30)/t19-/m0/s1

Potential Energy
Epot(MMFF94)=67.9054 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 485.493 g/mol
• logS: -4.20857
• SlogP: 1.6548
• Reactive groups: 1

Topological Properties

• Globularity: 0.0387653
• Sterimol/B1: 2.54808
• Sterimol/B2: 3.03827
• Sterimol/B3: 3.90259
• Sterimol/B4: 15.4271
• Sterimol/L: 21.6999

Surface and Volume Properties

• Accessible surface: 873.115
• Positive charged surface: 527.646
• Negative charged surface: 345.469
• Volume: 448.375
• Hydrophobic surface: 577.265
• Hydrophilic surface: 295.85

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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