NCID-ZINC05028429

MMsINC code: MMs02429632

• Type: Neutral
• Formula: C₂₄H₂₇N₃O₈
• SMILES: O(Cc1ccccc1)C(=O)NC(CC(OC)=O)C(=O)NC(Cc1ccccc1)C(=O)NCC(O)=O
• InChI: InChI=1/C24H27N3O8/c1-34-21(30)13-19(27-24(33)35-15-17-10-6-3-7-11-17)23(32)26-18(22(31)25-14-20(28)29)12-16-8-4-2-5-9-16/h2-11,18-19H,12-15H2,1H3,(H,25,31)(H,26,32)(H,27,33)(H,28,29)/t18-,19+/m1/s1

Potential Energy
Epot(MMFF94)=99.0799 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 485.493 g/mol
• logS: -4.06827
• SlogP: 1.03917
• Reactive groups: 1

Topological Properties

• Globularity: 0.138417
• Sterimol/B1: 2.29987
• Sterimol/B2: 4.8486
• Sterimol/B3: 5.29568
• Sterimol/B4: 10.8748
• Sterimol/L: 21.3655

Surface and Volume Properties

• Accessible surface: 794.604
• Positive charged surface: 507.903
• Negative charged surface: 286.701
• Volume: 446.125
• Hydrophobic surface: 555.171
• Hydrophilic surface: 239.433

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 6
• 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