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NCID-ZINC06006026

MMsINC code: MMs02516033

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+/m0/s1

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Potential Energy
Epot(MMFF94)=44.7321 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: 0.0876848  Sterimol/B1: 2.70268  Sterimol/B2: 3.465  Sterimol/B3: 5.08409
  Sterimol/B4: 7.70608  Sterimol/L: 18.1541 
 
 Surface and Volume Properties
  Accessible surface: 690.356  Positive charged surface: 372.902  Negative charged surface: 317.454  Volume: 420.625
  Hydrophobic surface: 474.964  Hydrophilic surface: 215.392
 
 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

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Ions/Tautomers related molecules: no related molecules available.