NCID-ZINC05386379

MMsINC code: MMs02457651

• Type: Neutral
• Formula: C₂₁H₂₄ClN₇O₇
• SMILES: ClCC(=O)N1C2=C(N=C(NC2=O)N)NCC1CNc1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O
• InChI: InChI=1/C21H24ClN7O7/c22-7-14(30)29-12(9-25-17-16(29)19(34)28-21(23)27-17)8-24-11-3-1-10(2-4-11)18(33)26-13(20(35)36)5-6-15(31)32/h1-4,12-13,24H,5-9H2,(H,26,33)(H,31,32)(H,35,36)(H4,23,25,27,28,34)/t12-,13+/m0/s1

Potential Energy
Epot(MMFF94)=140.613 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 521.918 g/mol
• logS: -3.59406
• SlogP: -1.2009
• Reactive groups: 1

Topological Properties

• Globularity: 0.122116
• Sterimol/B1: 2.68878
• Sterimol/B2: 4.64299
• Sterimol/B3: 7.2668
• Sterimol/B4: 7.37735
• Sterimol/L: 17.4271

Surface and Volume Properties

• Accessible surface: 773.516
• Positive charged surface: 465.882
• Negative charged surface: 307.633
• Volume: 435.125
• Hydrophobic surface: 271.349
• Hydrophilic surface: 502.167

Pharmacophoric Properties

• Hydrogen bond donors: 9
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 3
• Oprea's lead like rule: 0