NCID-ZINC05386418

MMsINC code: MMs02457670

• Type: Neutral
• Formula: C₂₂H₂₂ClN₇O₇
• SMILES: ClCCC(=O)N(Cc1nc2c(nc1)N=C(NC2=O)N)c1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O
• InChI: InChI=1/C22H22ClN7O7/c23-8-7-15(31)30(10-12-9-25-18-17(26-12)20(35)29-22(24)28-18)13-3-1-11(2-4-13)19(34)27-14(21(36)37)5-6-16(32)33/h1-4,9,14H,5-8,10H2,(H,27,34)(H,32,33)(H,36,37)(H3,24,25,28,29,35)/t14-/m0/s1

Potential Energy
Epot(MMFF94)=83.393 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 531.913 g/mol
• logS: -2.97218
• SlogP: 0.6425
• Reactive groups: 1

Topological Properties

• Globularity: 0.150666
• Sterimol/B1: 2.43518
• Sterimol/B2: 6.49301
• Sterimol/B3: 7.77875
• Sterimol/B4: 8.23625
• Sterimol/L: 16.4523

Surface and Volume Properties

• Accessible surface: 805.929
• Positive charged surface: 479.968
• Negative charged surface: 325.961
• Volume: 444.25
• Hydrophobic surface: 282.896
• Hydrophilic surface: 523.033

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 10
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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