NCID-ZINC05462016

MMsINC code: MMs02464093

• Type: Neutral
• Formula: C₂₂H₂₆ClN₇O₇
• SMILES: ClCCC(=O)N(CC1NC2=C(N=C(NC2=O)N)NC1)c1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O
• InChI: InChI=1/C22H26ClN7O7/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/h1-4,12,14,26H,5-10H2,(H,27,34)(H,32,33)(H,36,37)(H4,24,25,28,29,35)/t12-,14+/m1/s1

Potential Energy
Epot(MMFF94)=93.0161 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 535.945 g/mol
• logS: -3.47598
• SlogP: -1.1287
• Reactive groups: 1

Topological Properties

• Globularity: 0.0809052
• Sterimol/B1: 2.42648
• Sterimol/B2: 5.60546
• Sterimol/B3: 7.33131
• Sterimol/B4: 8.51092
• Sterimol/L: 16.7849

Surface and Volume Properties

• Accessible surface: 766.446
• Positive charged surface: 495.298
• Negative charged surface: 271.148
• Volume: 452.125
• Hydrophobic surface: 277.449
• Hydrophilic surface: 488.997

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