PUBCHEM-ZINC03872922

MMsINC code: MMs03081599

• Type: Neutral
• Formula: C₂₄H₃₃ClN₄O₈
• SMILES: ClCC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C)Cc1ccc(O)cc1)C(C)C)C)CC(O)=O
• InChI: InChI=1/C24H33ClN4O8/c1-12(2)21(24(37)26-13(3)22(35)28-17(10-20(33)34)19(32)11-25)29-23(36)18(27-14(4)30)9-15-5-7-16(31)8-6-15/h5-8,12-13,17-18,21,31H,9-11H2,1-4H3,(H,26,37)(H,27,30)(H,28,35)(H,29,36)(H,33,34)/t13-,17-,18+,21+/m0/s1

Potential Energy
Epot(MMFF94)=124.008 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 541.001 g/mol
• logS: -3.78795
• SlogP: -0.14773
• Reactive groups: 1

Topological Properties

• Globularity: 0.0859351
• Sterimol/B1: 2.17091
• Sterimol/B2: 3.39536
• Sterimol/B3: 7.48281
• Sterimol/B4: 9.60593
• Sterimol/L: 21.7544

Surface and Volume Properties

• Accessible surface: 857.95
• Positive charged surface: 500.082
• Negative charged surface: 357.867
• Volume: 487.625
• Hydrophobic surface: 459.958
• Hydrophilic surface: 397.992

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: 3
• Oprea's lead like rule: 0