PUBCHEM-ZINC03874357

MMsINC code: MMs03082313

• Type: Neutral
• Formula: C₂₃H₃₂N₄O₈
• SMILES: Oc1ccc(cc1)CC(NC(=O)C)C(=O)NC(C(C)C)C(=O)NC(C(=O)NC(CC(O)=O)C=O)C
• InChI: InChI=1/C23H32N4O8/c1-12(2)20(23(35)24-13(3)21(33)26-16(11-28)10-19(31)32)27-22(34)18(25-14(4)29)9-15-5-7-17(30)8-6-15/h5-8,11-13,16,18,20,30H,9-10H2,1-4H3,(H,24,35)(H,25,29)(H,26,33)(H,27,34)(H,31,32)/t13-,16-,18+,20+/m0/s1

Potential Energy
Epot(MMFF94)=117.266 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 492.529 g/mol
• logS: -2.72387
• SlogP: -0.75673
• Reactive groups: 1

Topological Properties

• Globularity: 0.088916
• Sterimol/B1: 2.13468
• Sterimol/B2: 3.33254
• Sterimol/B3: 7.27458
• Sterimol/B4: 9.56701
• Sterimol/L: 19.9306

Surface and Volume Properties

• Accessible surface: 803.485
• Positive charged surface: 508.892
• Negative charged surface: 294.592
• Volume: 453.875
• Hydrophobic surface: 449.532
• Hydrophilic surface: 353.953

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0