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PUBCHEM-ZINC06581510

 MMsINC code: MMs03807652
Type: Neutral
Formula: C16H17FN3O6P
SMILES:   P1(OCC2CC(OC2CO1)N1C=C(F)C(=NC1=O)N)(Oc1ccccc1)=O
InChI:   InChI=1/C16H17FN3O6P/c17-12-7-20(16(21)19-15(12)18)14-6-10-8-23-27(22,24-9-13(10)25-14)26-11-4-2-1-3-5-11/h1-5,7,10,13-14H,6,8-9H2,(H2,18,19,21)/t10-,13+,14+,27+/m0/s1

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Potential Energy
Epot(MMFF94)=62.2248 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.299 g/mol  logS: -3.47369  SlogP: 1.5939  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102675  Sterimol/B1: 3.28895  Sterimol/B2: 3.76361  Sterimol/B3: 4.45172
  Sterimol/B4: 7.03625  Sterimol/L: 16.2828 
 
 Surface and Volume Properties
  Accessible surface: 583.273  Positive charged surface: 364.88  Negative charged surface: 218.393  Volume: 320.5
  Hydrophobic surface: 421.003  Hydrophilic surface: 162.27
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.