NCID-ZINC06006018

MMsINC code: MMs02516032

• Type: Neutral
• Formula: C₁₉H₂₃BrN₃O₉P
• SMILES: BrC1=CN(C2OC(COP(O)(=O)NC(Cc3ccccc3)C(OC)=O)C(O)C2)C(=O)NC1=O
• InChI: InChI=1/C19H23BrN3O9P/c1-30-18(26)13(7-11-5-3-2-4-6-11)22-33(28,29)31-10-15-14(24)8-16(32-15)23-9-12(20)17(25)21-19(23)27/h2-6,9,13-16,24H,7-8,10H2,1H3,(H,21,25,27)(H2,22,28,29)/t13-,14-,15-,16-/m1/s1

Potential Energy
Epot(MMFF94)=23.9005 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 548.283 g/mol
• logS: -3.24807
• SlogP: -0.22003
• Reactive groups: 0

Topological Properties

• Globularity: 0.112752
• Sterimol/B1: 2.84677
• Sterimol/B2: 5.17249
• Sterimol/B3: 5.81084
• Sterimol/B4: 6.15107
• Sterimol/L: 18.0638

Surface and Volume Properties

• Accessible surface: 708.608
• Positive charged surface: 404.82
• Negative charged surface: 303.789
• Volume: 424.125
• Hydrophobic surface: 464.867
• Hydrophilic surface: 243.741

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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